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MMsINC code: MMs00098897

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1CC)C(O)=O

InChI:

InChI=1/C13H12ClNO2/c1-3-9-7(2)15-11-5-4-8(13(16)17)6-10(11)12(9)14/h4-6H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6731 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.66619	SlogP: 3.45719	Reactive groups: 0

Topological Properties
Globularity: 0.0358368	Sterimol/B1: 2.0997	Sterimol/B2: 3.35292	Sterimol/B3: 3.52481
Sterimol/B4: 5.79828	Sterimol/L: 13.6538

Surface and Volume Properties
Accessible surface: 445.434	Positive charged surface: 233.342	Negative charged surface: 205.605	Volume: 226.375
Hydrophobic surface: 308.89	Hydrophilic surface: 136.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00098898
ASINEX-ZINC00247835