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MMsINC code: MMs00472867

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃

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)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6989 kcal/mol

Physical Properties
Molecular Weight: 280.711 g/mol	logS: -2.92518	SlogP: 2.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0400068	Sterimol/B1: 2.18773	Sterimol/B2: 4.01974	Sterimol/B3: 4.03254
Sterimol/B4: 5.3542	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 499.079	Positive charged surface: 262.265	Negative charged surface: 230.833	Volume: 249.875
Hydrophobic surface: 348.373	Hydrophilic surface: 150.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00472868
AURORAFEINCHEMIE-ZINC05206570