MMsINC Database Search


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

MMsINC code: MMs03285548

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

[O-][n+]1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C11H9NO/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4908 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.88641	SlogP: 1.987	Reactive groups: 0

Topological Properties
Globularity: 8.19409e-07	Sterimol/B1: 2.10006	Sterimol/B2: 2.10024	Sterimol/B3: 3.7285
Sterimol/B4: 4.10483	Sterimol/L: 12.1047

Surface and Volume Properties
Accessible surface: 365.278	Positive charged surface: 146.418	Negative charged surface: 207.789	Volume: 172.375
Hydrophobic surface: 321.914	Hydrophilic surface: 43.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.