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MMsINC code: MMs02844107

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1ccccc1Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C17H14ClNO2/c1-19-15-9-5-3-7-12(15)13(16(19)17(20)21)10-11-6-2-4-8-14(11)18/h2-9H,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8532 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -4.48878	SlogP: 3.14517	Reactive groups: 0

Topological Properties
Globularity: 0.17715	Sterimol/B1: 3.12061	Sterimol/B2: 3.6824	Sterimol/B3: 4.41478
Sterimol/B4: 7.44951	Sterimol/L: 12.1223

Surface and Volume Properties
Accessible surface: 495.843	Positive charged surface: 236.154	Negative charged surface: 256.351	Volume: 276.875
Hydrophobic surface: 425.607	Hydrophilic surface: 70.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02844106
PUBCHEM-ZINC02002190