MMsINC Database Search


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MMsINC code: MMs00135275

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2c(nc1-c1cc(OC)ccc1)cc(cc2)C

InChI:

InChI=1/C15H13NO2/c1-10-6-7-14-13(8-10)16-15(18-14)11-4-3-5-12(9-11)17-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5775 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -5.22485	SlogP: 3.81182	Reactive groups: 0

Topological Properties
Globularity: 0.00579395	Sterimol/B1: 2.37818	Sterimol/B2: 2.51226	Sterimol/B3: 3.94529
Sterimol/B4: 4.89848	Sterimol/L: 16.1315

Surface and Volume Properties
Accessible surface: 481.87	Positive charged surface: 302.656	Negative charged surface: 179.213	Volume: 236.25
Hydrophobic surface: 431.454	Hydrophilic surface: 50.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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.