MMsINC Database Search


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

MMsINC code: MMs02310899

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OC(Cc1cccnc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.933 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -0.61365	SlogP: 1.39497	Reactive groups: 0

Topological Properties
Globularity: 0.163571	Sterimol/B1: 2.95083	Sterimol/B2: 3.57437	Sterimol/B3: 3.58437
Sterimol/B4: 3.81953	Sterimol/L: 11.0502

Surface and Volume Properties
Accessible surface: 349.172	Positive charged surface: 251.403	Negative charged surface: 97.7696	Volume: 163
Hydrophobic surface: 263.612	Hydrophilic surface: 85.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.