MMsINC Database Search


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

MMsINC code: MMs02823958

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

ONc1cc2c(cc1)cccc2

InChI:

InChI=1/C10H9NO/c12-11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5019 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.78703	SlogP: 2.6409	Reactive groups: 0

Topological Properties
Globularity: 1.46824e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.09831	Sterimol/B3: 3.85913
Sterimol/B4: 4.41795	Sterimol/L: 12.0349

Surface and Volume Properties
Accessible surface: 352.089	Positive charged surface: 188.266	Negative charged surface: 152.751	Volume: 159.25
Hydrophobic surface: 270.574	Hydrophilic surface: 81.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.