MMsINC Database Search


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MMsINC code: MMs00007083

Type: Neutral
Formula: C₉H₉NO

SMILES:

o1c2c(nc1C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5765 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.4811	SlogP: 2.44464	Reactive groups: 0

Topological Properties
Globularity: 0.020274	Sterimol/B1: 2.1027	Sterimol/B2: 2.51216	Sterimol/B3: 2.85242
Sterimol/B4: 5.01202	Sterimol/L: 11.5188

Surface and Volume Properties
Accessible surface: 344.01	Positive charged surface: 206.585	Negative charged surface: 137.426	Volume: 149.625
Hydrophobic surface: 293.422	Hydrophilic surface: 50.588

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

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Ions/Tautomers related molecules: no related molecules available.