MMsINC Database Search


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MMsINC code: MMs00587371

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(O)cc1C

InChI:

InChI=1/C14H12ClNO2/c1-9-8-10(17)6-7-13(9)16-14(18)11-4-2-3-5-12(11)15/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)=76.6327 kcal/mol

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

Topological Properties
Globularity: 0.0182454	Sterimol/B1: 2.03753	Sterimol/B2: 2.48254	Sterimol/B3: 2.9096
Sterimol/B4: 7.34177	Sterimol/L: 14.7515

Surface and Volume Properties
Accessible surface: 469.147	Positive charged surface: 240.188	Negative charged surface: 228.959	Volume: 238.375
Hydrophobic surface: 396.943	Hydrophilic surface: 72.204

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.