MMsINC Database Search


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MMsINC code: MMs00644998

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1C)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11-3-6-13(9-15(11)17)16(19)18-10-12-4-7-14(20-2)8-5-12/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6383 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.24405	SlogP: 3.85342	Reactive groups: 0

Topological Properties
Globularity: 0.0497626	Sterimol/B1: 3.40994	Sterimol/B2: 3.54628	Sterimol/B3: 3.98825
Sterimol/B4: 6.30756	Sterimol/L: 16.9349

Surface and Volume Properties
Accessible surface: 542.791	Positive charged surface: 308.288	Negative charged surface: 234.503	Volume: 276.5
Hydrophobic surface: 486.379	Hydrophilic surface: 56.412

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.