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MMsINC code: MMs03069144

Type: Ionized
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1c2[nH]c(cc2c(OCc2ccccc2)cc1C)C(=O)[O-]

InChI:

InChI=1/C17H14ClNO3/c1-10-7-14(22-9-11-5-3-2-4-6-11)12-8-13(17(20)21)19-16(12)15(10)18/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3542 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.77059	SlogP: 3.33862	Reactive groups: 0

Topological Properties
Globularity: 0.0716501	Sterimol/B1: 2.35248	Sterimol/B2: 3.66686	Sterimol/B3: 3.80905
Sterimol/B4: 9.71672	Sterimol/L: 15.3683

Surface and Volume Properties
Accessible surface: 538.363	Positive charged surface: 255.753	Negative charged surface: 278.695	Volume: 285.125
Hydrophobic surface: 417.153	Hydrophilic surface: 121.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03069143
PUBCHEM-ZINC03748715