MMsINC Database Search


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MMsINC code: MMs01502544

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(NC(=O)CCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H16ClNO2/c1-20-15-9-2-12(3-10-15)4-11-16(19)18-14-7-5-13(17)6-8-14/h2-3,5-10H,4,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7733 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.08293	SlogP: 3.91987	Reactive groups: 0

Topological Properties
Globularity: 0.0330292	Sterimol/B1: 2.85038	Sterimol/B2: 3.04685	Sterimol/B3: 3.16127
Sterimol/B4: 4.72688	Sterimol/L: 19.6393

Surface and Volume Properties
Accessible surface: 552.57	Positive charged surface: 321.874	Negative charged surface: 230.695	Volume: 277.375
Hydrophobic surface: 499.402	Hydrophilic surface: 53.168

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.