MMsINC Database Search


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

MMsINC code: MMs03642887

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2c(n(C)c1C=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6862 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.36587	SlogP: 2.0556	Reactive groups: 1

Topological Properties
Globularity: 0.0194502	Sterimol/B1: 2.09704	Sterimol/B2: 2.1853	Sterimol/B3: 2.49904
Sterimol/B4: 6.65228	Sterimol/L: 10.7211

Surface and Volume Properties
Accessible surface: 357.896	Positive charged surface: 223.326	Negative charged surface: 129.009	Volume: 166.125
Hydrophobic surface: 250.044	Hydrophilic surface: 107.852

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.