MMsINC Database Search


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MMsINC code: MMs00055322

Type: Neutral
Formula: C₉H₉NO

SMILES:

OCc1c2[nH]ccc2ccc1

InChI:

InChI=1/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-5,10-11H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9936 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.4458	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.0174112	Sterimol/B1: 2.37431	Sterimol/B2: 2.37579	Sterimol/B3: 2.53855
Sterimol/B4: 6.12612	Sterimol/L: 10.5453

Surface and Volume Properties
Accessible surface: 337.965	Positive charged surface: 200.215	Negative charged surface: 131.365	Volume: 147.375
Hydrophobic surface: 234.888	Hydrophilic surface: 103.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.