MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03404412

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)=59.8125 kcal/mol

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

Topological Properties
Globularity: 0.0764904	Sterimol/B1: 2.17749	Sterimol/B2: 3.86603	Sterimol/B3: 3.90981
Sterimol/B4: 4.17048	Sterimol/L: 12.5587

Surface and Volume Properties
Accessible surface: 396.931	Positive charged surface: 225.923	Negative charged surface: 166.743	Volume: 188
Hydrophobic surface: 335.843	Hydrophilic surface: 61.088

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.