MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00101023

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8875 kcal/mol

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

Topological Properties
Globularity: 0.00571365	Sterimol/B1: 2.37638	Sterimol/B2: 2.47048	Sterimol/B3: 2.51229
Sterimol/B4: 5.44286	Sterimol/L: 16.8253

Surface and Volume Properties
Accessible surface: 482.707	Positive charged surface: 304.599	Negative charged surface: 178.108	Volume: 235.375
Hydrophobic surface: 432.994	Hydrophilic surface: 49.713

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.