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MMsINC code: MMs03070397

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(Oc3ccccc3)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C22H16ClNO3/c23-15-8-6-14(7-9-15)22-19(13-21(25)26)18-12-17(10-11-20(18)24-22)27-16-4-2-1-3-5-16/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)=76.8239 kcal/mol

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

Topological Properties
Globularity: 0.097866	Sterimol/B1: 3.06473	Sterimol/B2: 3.18759	Sterimol/B3: 6.11848
Sterimol/B4: 6.18938	Sterimol/L: 19.0487

Surface and Volume Properties
Accessible surface: 629.364	Positive charged surface: 297.238	Negative charged surface: 327.967	Volume: 348.5
Hydrophobic surface: 530.792	Hydrophilic surface: 98.572

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:

MMs03070396
PUBCHEM-ZINC03752695