MMsINC Database Search


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MMsINC code: MMs00083207

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(\C=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H11NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-8,13H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0399 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.49287	SlogP: 2.7701	Reactive groups: 1

Topological Properties
Globularity: 0.00598572	Sterimol/B1: 2.37312	Sterimol/B2: 2.37698	Sterimol/B3: 3.9789
Sterimol/B4: 4.33651	Sterimol/L: 13.8868

Surface and Volume Properties
Accessible surface: 399.315	Positive charged surface: 206.043	Negative charged surface: 187.968	Volume: 191.625
Hydrophobic surface: 310.69	Hydrophilic surface: 88.625

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