MMsINC Database Search


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MMsINC code: MMs00044984

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

OCc1nc2c(cc1)cccc2

InChI:

InChI=1/C10H9NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6,12H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5326 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.89736	SlogP: 1.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0105856	Sterimol/B1: 2.37372	Sterimol/B2: 2.37639	Sterimol/B3: 3.92441
Sterimol/B4: 4.38086	Sterimol/L: 11.967

Surface and Volume Properties
Accessible surface: 354.68	Positive charged surface: 215.114	Negative charged surface: 134.031	Volume: 162.25
Hydrophobic surface: 279.65	Hydrophilic surface: 75.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.