MMsINC Database Search


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MMsINC code: MMs00918183

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=C1N(CC=C)C(=O)c2c1cccc2

InChI:

InChI=1/C11H9NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8294 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.43096	SlogP: 1.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0601528	Sterimol/B1: 2.42509	Sterimol/B2: 3.54063	Sterimol/B3: 3.61422
Sterimol/B4: 4.67715	Sterimol/L: 12.2446

Surface and Volume Properties
Accessible surface: 384.162	Positive charged surface: 206.214	Negative charged surface: 177.948	Volume: 179.375
Hydrophobic surface: 250.563	Hydrophilic surface: 133.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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.