MMsINC Database Search


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MMsINC code: MMs02666290

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

OCc1ccccc1-n1c(ccc1C)C

InChI:

InChI=1/C13H15NO/c1-10-7-8-11(2)14(10)13-6-4-3-5-12(13)9-15/h3-8,15H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5941 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -1.94377	SlogP: 2.85284	Reactive groups: 0

Topological Properties
Globularity: 0.492808	Sterimol/B1: 2.09283	Sterimol/B2: 4.22499	Sterimol/B3: 5.38639
Sterimol/B4: 7.17627	Sterimol/L: 11.1038

Surface and Volume Properties
Accessible surface: 413.501	Positive charged surface: 262.585	Negative charged surface: 150.916	Volume: 216.375
Hydrophobic surface: 355.562	Hydrophilic surface: 57.939

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.