MMsINC Database Search


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MMsINC code: MMs01510352

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

Oc1cc2c(cc1C(OCC#N)=O)cccc2

InChI:

InChI=1/C13H9NO3/c14-5-6-17-13(16)11-7-9-3-1-2-4-10(9)8-12(11)15/h1-4,7-8,15H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9824 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -3.65991	SlogP: 2.22578	Reactive groups: 0

Topological Properties
Globularity: 0.00865337	Sterimol/B1: 2.27513	Sterimol/B2: 2.47363	Sterimol/B3: 2.90037
Sterimol/B4: 6.61639	Sterimol/L: 14.0179

Surface and Volume Properties
Accessible surface: 442.096	Positive charged surface: 239.783	Negative charged surface: 191.242	Volume: 211.125
Hydrophobic surface: 271.827	Hydrophilic surface: 170.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.