MMsINC Database Search


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MMsINC code: MMs00014438

Type: Neutral
Formula: C₉H₉NO

SMILES:

o1c2cc(ccc2nc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5272 kcal/mol

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

Topological Properties
Globularity: 0.0202442	Sterimol/B1: 2.10257	Sterimol/B2: 2.5122	Sterimol/B3: 2.87208
Sterimol/B4: 4.98723	Sterimol/L: 11.5211

Surface and Volume Properties
Accessible surface: 346.361	Positive charged surface: 207.988	Negative charged surface: 138.372	Volume: 150
Hydrophobic surface: 296.063	Hydrophilic surface: 50.298

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.