MMsINC Database Search


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MMsINC code: MMs00796735

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(OC(C)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-11(2)20-15-8-4-7-14(10-15)18-16(19)12-5-3-6-13(17)9-12/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6187 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.79396	SlogP: 4.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0355809	Sterimol/B1: 2.08558	Sterimol/B2: 3.53566	Sterimol/B3: 4.86635
Sterimol/B4: 5.73351	Sterimol/L: 16.568

Surface and Volume Properties
Accessible surface: 532.024	Positive charged surface: 276.797	Negative charged surface: 255.227	Volume: 275
Hydrophobic surface: 446.515	Hydrophilic surface: 85.509

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.