MMsINC Database Search


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MMsINC code: MMs00005789

Type: Neutral
Formula: C₉H₉NO

SMILES:

O(C)c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5218 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.72516	SlogP: 2.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0116739	Sterimol/B1: 2.37404	Sterimol/B2: 2.37509	Sterimol/B3: 3.63391
Sterimol/B4: 4.27268	Sterimol/L: 11.9062

Surface and Volume Properties
Accessible surface: 340.996	Positive charged surface: 215.6	Negative charged surface: 118.886	Volume: 150
Hydrophobic surface: 277.068	Hydrophilic surface: 63.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.