MMsINC Database Search


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MMsINC code: MMs01523334

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(NC(=O)COc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C16H16ClNO2/c1-11-3-8-15(9-12(11)2)20-10-16(19)18-14-6-4-13(17)5-7-14/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)=85.7108 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -5.11382	SlogP: 3.97434	Reactive groups: 0

Topological Properties
Globularity: 0.0136242	Sterimol/B1: 2.59046	Sterimol/B2: 2.73274	Sterimol/B3: 3.12843
Sterimol/B4: 5.02935	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 552.547	Positive charged surface: 288.419	Negative charged surface: 264.128	Volume: 275.375
Hydrophobic surface: 496.712	Hydrophilic surface: 55.835

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.