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MMsINC code: MMs02126485

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cccc(Nc2ccccc2C(O)=O)c1C

InChI:

InChI=1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7674 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.86936	SlogP: 4.09022	Reactive groups: 0

Topological Properties
Globularity: 0.225085	Sterimol/B1: 2.4738	Sterimol/B2: 2.52121	Sterimol/B3: 5.10224
Sterimol/B4: 5.98441	Sterimol/L: 13.5503

Surface and Volume Properties
Accessible surface: 450.795	Positive charged surface: 232.061	Negative charged surface: 218.734	Volume: 238.125
Hydrophobic surface: 367.441	Hydrophilic surface: 83.354

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02126486
MAYBRIDGE-ZINC00002188