MMsINC Database Search


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MMsINC code: MMs00489193

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C)C

InChI:

InChI=1/C14H15NO2/c1-9-12(11-7-5-4-6-8-11)13(10(2)15-9)14(16)17-3/h4-8,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6603 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.26299	SlogP: 3.08514	Reactive groups: 0

Topological Properties
Globularity: 0.120608	Sterimol/B1: 2.45836	Sterimol/B2: 2.61985	Sterimol/B3: 3.95188
Sterimol/B4: 8.69168	Sterimol/L: 11.9045

Surface and Volume Properties
Accessible surface: 463.878	Positive charged surface: 301.034	Negative charged surface: 162.844	Volume: 235.25
Hydrophobic surface: 397.091	Hydrophilic surface: 66.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.