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MMsINC code: MMs01526983

Type: Ionized
Formula: C₂₀H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)\C=C/1\CCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C20H14ClNO2/c21-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)22-19(13)16/h1-6,8-9,11H,7,10H2,(H,23,24)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7668 kcal/mol

Physical Properties
Molecular Weight: 334.782 g/mol	logS: -5.41314	SlogP: 3.73847	Reactive groups: 0

Topological Properties
Globularity: 0.0482268	Sterimol/B1: 3.44479	Sterimol/B2: 3.49552	Sterimol/B3: 3.60979
Sterimol/B4: 6.39325	Sterimol/L: 17.6848

Surface and Volume Properties
Accessible surface: 563.783	Positive charged surface: 254.99	Negative charged surface: 302.757	Volume: 307.875
Hydrophobic surface: 470.26	Hydrophilic surface: 93.523

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:

MMs01526982
ENAMINE-ZINC03885071