MMsINC Database Search


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MMsINC code: MMs00847320

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5737 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.13954	SlogP: 3.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0171305	Sterimol/B1: 2.51536	Sterimol/B2: 3.18038	Sterimol/B3: 4.01931
Sterimol/B4: 5.02846	Sterimol/L: 16.1943

Surface and Volume Properties
Accessible surface: 473.764	Positive charged surface: 264.238	Negative charged surface: 209.527	Volume: 241.375
Hydrophobic surface: 435.418	Hydrophilic surface: 38.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.