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MMsINC code: MMs03070395

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(Oc3ccccc3)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C22H16ClNO3/c23-19-9-5-4-8-16(19)22-18(13-21(25)26)17-12-15(10-11-20(17)24-22)27-14-6-2-1-3-7-14/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)=80.4558 kcal/mol

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

Topological Properties
Globularity: 0.090267	Sterimol/B1: 2.62176	Sterimol/B2: 4.63367	Sterimol/B3: 5.33557
Sterimol/B4: 5.54479	Sterimol/L: 17.9652

Surface and Volume Properties
Accessible surface: 621.044	Positive charged surface: 293.872	Negative charged surface: 324.077	Volume: 347.5
Hydrophobic surface: 529.078	Hydrophilic surface: 91.966

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:

MMs03070394
PUBCHEM-ZINC03752693