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MMsINC code: MMs00999999

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7136 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.26574	SlogP: 3.54007	Reactive groups: 0

Topological Properties
Globularity: 0.0944657	Sterimol/B1: 3.08483	Sterimol/B2: 3.33486	Sterimol/B3: 4.72137
Sterimol/B4: 7.59509	Sterimol/L: 16.1269

Surface and Volume Properties
Accessible surface: 621.412	Positive charged surface: 320.233	Negative charged surface: 297.188	Volume: 362.625
Hydrophobic surface: 500.948	Hydrophilic surface: 120.464

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

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Parent related molecule:

MMs00999998
CHEMDIV-ZINC06720678