MMsINC Database Search


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MMsINC code: MMs00590484

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccccc2OCC)c(cc1)C

InChI:

InChI=1/C16H16ClNO2/c1-3-20-15-7-5-4-6-13(15)16(19)18-14-10-12(17)9-8-11(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)=81.9046 kcal/mol

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

Topological Properties
Globularity: 0.0308418	Sterimol/B1: 2.47181	Sterimol/B2: 3.03336	Sterimol/B3: 3.68209
Sterimol/B4: 8.63547	Sterimol/L: 13.5664

Surface and Volume Properties
Accessible surface: 533.151	Positive charged surface: 292.735	Negative charged surface: 240.416	Volume: 275
Hydrophobic surface: 485.043	Hydrophilic surface: 48.108

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.