Physical property space

Property Space

• First dimension is molecular weight (rows).
• Second demintion is the xlogp (columns).
• See zinc15.docking.org/tranches/home

		A	B	C	D	E	F	G	H	I	J	K
		<-1	-1 - 0	0 - 1	1 - 2	2 - 2.5	2.5 - 3	3 - 3.5	3.5 - 4	4 - 4.5	4.5 - 5	> 5
A	< 200	AA	AB	AC	AD	AE	AF	AG	AH	AI	AJ	AK
B	200 - 250	BA	BB	BC	BD	BE	BF	BG	BH	BI	BJ	BK
C	250 - 300	CA	CB	CC	CD	CE	CF	CG	CH	CI	CJ	CK
D	300 - 325	DA	DB	DC	DD	DE	DF	DG	DH	DI	DJ	DK
E	325 and 350	EA	EB	EC	ED	EE	EF	EG	EH	EI	EJ	EK
F	350 and 375	FA	FB	FC	FD	FE	FF	FG	FH	FI	FJ	FK
G	375 and 400	GA	GB	GC	GD	GE	GF	GG	GH	GI	GJ	GK
H	400 and 425	HA	HB	HC	HD	HE	HF	HG	HH	HI	HJ	HK
I	425 and 450	IA	IB	IC	ID	IE	IF	IG	IH	II	IJ	IK
J	450 and 500	JA	JB	JC	JD	JE	JF	JG	JH	JI	JJ	JK
K	> 500	KA	KB	KC	KD	KE	KF	KG	KH	KI	KJ	KK

Secondary axes

• Third: Reactivity. A - "clean", B weakly reactive # C strong nucleophile, D strong electrophile, E = other/unknown problems(e.g. suspected aggregator).

• Fourth: Purchasability: AB - in stock C - agent - D on demand - E boutique F not for sale (annotated)

• Fifth: ph_mod_fk # R = ref, gs, ph 7.4 ; M = mid, gs, additional, ph 7 - 8 # L = lo, gs, ph 6.4 ish ; H = hi, gs, ph 8.4 ish ; C=covalent (reserved)

• Sixth charge # L <= -2 ; M = -1 ; N = 0 ; O = +1 ; P = >= 2 (mnemonic: like InChIkey suffix)