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MMsINC code: MMs01000019

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)C)c(cc1)C

InChI:

InChI=1/C21H21ClN2O3/c1-4-24-17-8-6-5-7-15(17)16(20(24)21(26)27)12-19(25)23(3)18-11-14(22)10-9-13(18)2/h5-11H,4,12H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1002 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.099	SlogP: 3.45839	Reactive groups: 0

Topological Properties
Globularity: 0.0859916	Sterimol/B1: 3.4755	Sterimol/B2: 4.05641	Sterimol/B3: 4.26617
Sterimol/B4: 7.69205	Sterimol/L: 16.0069

Surface and Volume Properties
Accessible surface: 617.405	Positive charged surface: 333.402	Negative charged surface: 279.878	Volume: 362.375
Hydrophobic surface: 520.807	Hydrophilic surface: 96.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01000018
CHEMDIV-ZINC06720688