MMsINC Database Search


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MMsINC code: MMs00594508

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OCC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9903 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.77715	SlogP: 1.3429	Reactive groups: 0

Topological Properties
Globularity: 0.00970786	Sterimol/B1: 2.37376	Sterimol/B2: 2.37636	Sterimol/B3: 2.43793
Sterimol/B4: 5.76108	Sterimol/L: 12.456

Surface and Volume Properties
Accessible surface: 363.393	Positive charged surface: 205.139	Negative charged surface: 152.411	Volume: 166.375
Hydrophobic surface: 231.537	Hydrophilic surface: 131.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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.