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MMsINC code: MMs01640495

Type: Ionized
Formula: C₂₁H₂₀NO₄-

SMILES:

o1c2c(nc1/C(=C/c1ccc(OCCCC)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C21H21NO4/c1-2-3-12-25-17-10-8-15(9-11-17)13-16(14-20(23)24)21-22-18-6-4-5-7-19(18)26-21/h4-11,13H,2-3,12,14H2,1H3,(H,23,24)/p-1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3369 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -5.33637	SlogP: 3.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0245388	Sterimol/B1: 2.97819	Sterimol/B2: 3.53576	Sterimol/B3: 4.31436
Sterimol/B4: 5.22826	Sterimol/L: 21.6847

Surface and Volume Properties
Accessible surface: 656.685	Positive charged surface: 398.404	Negative charged surface: 258.282	Volume: 345.25
Hydrophobic surface: 520.642	Hydrophilic surface: 136.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01640494
ENAMINE-ZINC05798233