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MMsINC code: MMs00472868

Type: Ionized
Formula: C₁₃H₁₂ClN₂O₃-

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H13ClN2O3/c1-7(13(18)19)15-12(17)11-6-8-5-9(14)3-4-10(8)16(11)2/h3-7H,1-2H3,(H,15,17)(H,18,19)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8483 kcal/mol

Physical Properties
Molecular Weight: 279.703 g/mol	logS: -3.18563	SlogP: 1.0591	Reactive groups: 0

Topological Properties
Globularity: 0.0336467	Sterimol/B1: 2.31385	Sterimol/B2: 3.67208	Sterimol/B3: 4.12527
Sterimol/B4: 5.10441	Sterimol/L: 15.1431

Surface and Volume Properties
Accessible surface: 483.681	Positive charged surface: 230.534	Negative charged surface: 248.199	Volume: 246.875
Hydrophobic surface: 346.661	Hydrophilic surface: 137.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00472867
AURORAFEINCHEMIE-ZINC05206570