MMsINC Database Search


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

MMsINC code: MMs00043409

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2262 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.78328	SlogP: 1.5619	Reactive groups: 0

Topological Properties
Globularity: 0.0173998	Sterimol/B1: 2.09998	Sterimol/B2: 2.17065	Sterimol/B3: 2.51321
Sterimol/B4: 7.20196	Sterimol/L: 10.4527

Surface and Volume Properties
Accessible surface: 346.87	Positive charged surface: 216.198	Negative charged surface: 130.672	Volume: 163.625
Hydrophobic surface: 261.855	Hydrophilic surface: 85.015

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.