MMsINC Database Search


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MMsINC code: MMs01871926

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=C1N(c2c(C=C1C=O)cccc2)C

InChI:

InChI=1/C11H9NO2/c1-12-10-5-3-2-4-8(10)6-9(7-13)11(12)14/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.387 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.15134	SlogP: 1.2453	Reactive groups: 1

Topological Properties
Globularity: 0.0133981	Sterimol/B1: 1.98389	Sterimol/B2: 2.09871	Sterimol/B3: 2.51307
Sterimol/B4: 7.11418	Sterimol/L: 11.5014

Surface and Volume Properties
Accessible surface: 364.826	Positive charged surface: 230.878	Negative charged surface: 133.948	Volume: 177.875
Hydrophobic surface: 270.111	Hydrophilic surface: 94.715

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.