MMsINC Database Search


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

MMsINC code: MMs00837368

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

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

InChI:

InChI=1/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4208 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.70404	SlogP: 3.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0165403	Sterimol/B1: 2.37701	Sterimol/B2: 2.38156	Sterimol/B3: 4.06046
Sterimol/B4: 4.32003	Sterimol/L: 13.9782

Surface and Volume Properties
Accessible surface: 401.089	Positive charged surface: 243.037	Negative charged surface: 152.749	Volume: 195.75
Hydrophobic surface: 305.709	Hydrophilic surface: 95.38

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.