MMsINC Database Search


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MMsINC code: MMs00635588

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1C(=O)NC(C)c1ccc(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11(12-7-9-13(20-2)10-8-12)18-16(19)14-5-3-4-6-15(14)17/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2136 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.41079	SlogP: 3.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0566091	Sterimol/B1: 2.23735	Sterimol/B2: 2.28547	Sterimol/B3: 4.72201
Sterimol/B4: 7.19398	Sterimol/L: 15.871

Surface and Volume Properties
Accessible surface: 529.276	Positive charged surface: 299.38	Negative charged surface: 229.896	Volume: 277.375
Hydrophobic surface: 476.199	Hydrophilic surface: 53.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.