MMsINC Database Search


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

MMsINC code: MMs03212396

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCc1ccccc1N(C)C

InChI:

InChI=1/C9H13NO/c1-10(2)9-6-4-3-5-8(9)7-11/h3-6,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5577 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.08331	SlogP: 1.5113	Reactive groups: 0

Topological Properties
Globularity: 0.202704	Sterimol/B1: 2.38199	Sterimol/B2: 4.06768	Sterimol/B3: 4.76998
Sterimol/B4: 5.32594	Sterimol/L: 9.16636

Surface and Volume Properties
Accessible surface: 353.401	Positive charged surface: 272.004	Negative charged surface: 81.397	Volume: 163.375
Hydrophobic surface: 298.058	Hydrophilic surface: 55.343

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.