MMsINC Database Search


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MMsINC code: MMs00073805

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H16ClNO2/c1-11-7-12(2)9-13(8-11)18-16(19)10-20-15-6-4-3-5-14(15)17/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)=82.9827 kcal/mol

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

Topological Properties
Globularity: 0.0206692	Sterimol/B1: 2.2949	Sterimol/B2: 2.88182	Sterimol/B3: 3.22366
Sterimol/B4: 6.68526	Sterimol/L: 16.9318

Surface and Volume Properties
Accessible surface: 546.918	Positive charged surface: 301.041	Negative charged surface: 245.877	Volume: 276.375
Hydrophobic surface: 498.717	Hydrophilic surface: 48.201

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.