MMsINC Database Search


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MMsINC code: MMs00079840

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cccc(NC(=O)c2ccccc2OCC)c1C

InChI:

InChI=1/C16H16ClNO2/c1-3-20-15-10-5-4-7-12(15)16(19)18-14-9-6-8-13(17)11(14)2/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8486 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.62722	SlogP: 4.29942	Reactive groups: 0

Topological Properties
Globularity: 0.0297885	Sterimol/B1: 1.969	Sterimol/B2: 2.46909	Sterimol/B3: 3.22655
Sterimol/B4: 8.62183	Sterimol/L: 14.7508

Surface and Volume Properties
Accessible surface: 524.013	Positive charged surface: 294.594	Negative charged surface: 229.419	Volume: 275
Hydrophobic surface: 476.863	Hydrophilic surface: 47.15

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.