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MMsINC code: MMs03067340

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1c2[nH]c(-c3cc(Oc4ccccc4)ccc3)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C22H16ClNO3/c23-19-11-5-10-17-18(13-20(25)26)21(24-22(17)19)14-6-4-9-16(12-14)27-15-7-2-1-3-8-15/h1-12,24H,13H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6923 kcal/mol

Physical Properties
Molecular Weight: 376.819 g/mol	logS: -6.87828	SlogP: 4.57297	Reactive groups: 0

Topological Properties
Globularity: 0.0544958	Sterimol/B1: 3.71231	Sterimol/B2: 4.15674	Sterimol/B3: 5.18704
Sterimol/B4: 5.90673	Sterimol/L: 17.7489

Surface and Volume Properties
Accessible surface: 630.882	Positive charged surface: 291.546	Negative charged surface: 334.774	Volume: 348.5
Hydrophobic surface: 535.972	Hydrophilic surface: 94.91

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

MMs03067339
PUBCHEM-ZINC03742421