MMsINC Database Search


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

MMsINC code: MMs00005847

Type: Neutral
Formula: C₉H₉NO

SMILES:

OCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7757 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.4458	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0143504	Sterimol/B1: 2.3732	Sterimol/B2: 2.37689	Sterimol/B3: 2.42622
Sterimol/B4: 5.70886	Sterimol/L: 11.2415

Surface and Volume Properties
Accessible surface: 337.263	Positive charged surface: 203.024	Negative charged surface: 128.396	Volume: 149.75
Hydrophobic surface: 230.073	Hydrophilic surface: 107.19

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.