MMsINC Database Search


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MMsINC code: MMs00083816

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1CCCCC(=O)Nc2c1cc(cc2)C

InChI:

InChI=1/C13H15NO2/c1-9-6-7-11-10(8-9)12(15)4-2-3-5-13(16)14-11/h6-8H,2-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.683 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.68202	SlogP: 2.69022	Reactive groups: 0

Topological Properties
Globularity: 0.0875233	Sterimol/B1: 3.36178	Sterimol/B2: 3.53726	Sterimol/B3: 3.78211
Sterimol/B4: 5.27683	Sterimol/L: 11.9067

Surface and Volume Properties
Accessible surface: 413.551	Positive charged surface: 257.951	Negative charged surface: 155.6	Volume: 213.875
Hydrophobic surface: 329.07	Hydrophilic surface: 84.481

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.