MMsINC Database Search


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MMsINC code: MMs00000215

Type: Neutral
Formula: C₉H₉NO

SMILES:

O(C)c1c2c([nH]cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5789 kcal/mol

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

Topological Properties
Globularity: 0.0150849	Sterimol/B1: 2.37272	Sterimol/B2: 2.37767	Sterimol/B3: 3.31127
Sterimol/B4: 5.536	Sterimol/L: 10.1577

Surface and Volume Properties
Accessible surface: 337.185	Positive charged surface: 218.534	Negative charged surface: 112.675	Volume: 149.75
Hydrophobic surface: 277.939	Hydrophilic surface: 59.246

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.