MMsINC Database Search


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MMsINC code: MMs03326021

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccccc2O)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.854 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.88768	SlogP: 3.60632	Reactive groups: 0

Topological Properties
Globularity: 0.0232053	Sterimol/B1: 2.76772	Sterimol/B2: 3.17289	Sterimol/B3: 4.12676
Sterimol/B4: 4.23887	Sterimol/L: 15.1985

Surface and Volume Properties
Accessible surface: 475.205	Positive charged surface: 242.902	Negative charged surface: 232.303	Volume: 239.75
Hydrophobic surface: 399.463	Hydrophilic surface: 75.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.