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MMsINC code: MMs00834370

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₂-

SMILES:

Clc1cc2c(nc(cc2Nc2cc(ccc2)C(=O)[O-])C)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-10-7-16(14-9-12(18)5-6-15(14)19-10)20-13-4-2-3-11(8-13)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7631 kcal/mol

Physical Properties
Molecular Weight: 311.748 g/mol	logS: -4.87127	SlogP: 3.30372	Reactive groups: 0

Topological Properties
Globularity: 0.080424	Sterimol/B1: 2.04289	Sterimol/B2: 2.51149	Sterimol/B3: 4.67375
Sterimol/B4: 9.54764	Sterimol/L: 14.4464

Surface and Volume Properties
Accessible surface: 533.513	Positive charged surface: 239.919	Negative charged surface: 288.024	Volume: 284.125
Hydrophobic surface: 418.817	Hydrophilic surface: 114.696

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

search links for this molecule:

Parent related molecule:

MMs00834369
CHEMDIV-ZINC00135924