MMsINC Database Search


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

MMsINC code: MMs01535454

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

o1c2c(cccc2)c(C#N)c1CC

InChI:

InChI=1/C11H9NO/c1-2-10-9(7-12)8-5-3-4-6-11(8)13-10/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4327 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -3.6963	SlogP: 2.86685	Reactive groups: 0

Topological Properties
Globularity: 0.0526486	Sterimol/B1: 2.10015	Sterimol/B2: 3.46024	Sterimol/B3: 3.55991
Sterimol/B4: 5.7517	Sterimol/L: 11.6655

Surface and Volume Properties
Accessible surface: 375.579	Positive charged surface: 211.933	Negative charged surface: 158.687	Volume: 172.875
Hydrophobic surface: 277.069	Hydrophilic surface: 98.51

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.