MMsINC Database Search


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MMsINC code: MMs02316685

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1cc(ccc1CC)C#N

InChI:

InChI=1/C9H9NO/c1-2-8-4-3-7(6-10)5-9(8)11/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1648 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.04955	SlogP: 1.82625	Reactive groups: 0

Topological Properties
Globularity: 0.0904851	Sterimol/B1: 2.07064	Sterimol/B2: 3.41701	Sterimol/B3: 3.49874
Sterimol/B4: 4.23837	Sterimol/L: 11.9953

Surface and Volume Properties
Accessible surface: 346.089	Positive charged surface: 202.511	Negative charged surface: 143.578	Volume: 152.875
Hydrophobic surface: 204.529	Hydrophilic surface: 141.56

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

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Ions/Tautomers related molecules: no related molecules available.