MMsINC Database Search


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

MMsINC code: MMs02218636

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(N1CCCc2c1cccc2)C(C)C

InChI:

InChI=1/C13H17NO/c1-10(2)13(15)14-9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8,10H,5,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5644 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.27752	SlogP: 2.62177	Reactive groups: 0

Topological Properties
Globularity: 0.0873053	Sterimol/B1: 2.27556	Sterimol/B2: 4.32807	Sterimol/B3: 4.36788
Sterimol/B4: 5.44696	Sterimol/L: 12.236

Surface and Volume Properties
Accessible surface: 415.402	Positive charged surface: 280.174	Negative charged surface: 135.228	Volume: 215.5
Hydrophobic surface: 360.329	Hydrophilic surface: 55.073

Pharmacophoric Properties
Hydrogen bond donors: 0	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.