MMsINC Database Search


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

MMsINC code: MMs01441892

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(C)c1c(c2c(nc1C)cccc2)C

InChI:

InChI=1/C13H13NO/c1-8-11-6-4-5-7-12(11)14-9(2)13(8)10(3)15/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6334 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.073	SlogP: 3.05424	Reactive groups: 0

Topological Properties
Globularity: 0.0615207	Sterimol/B1: 1.99893	Sterimol/B2: 2.96434	Sterimol/B3: 3.26167
Sterimol/B4: 7.17716	Sterimol/L: 12.0183

Surface and Volume Properties
Accessible surface: 402.737	Positive charged surface: 222.833	Negative charged surface: 174.398	Volume: 205.625
Hydrophobic surface: 354.04	Hydrophilic surface: 48.697

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.