MMsINC Database Search


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

MMsINC code: MMs02348646

Type: Neutral
Formula: C₁₂H₂₃NO₂

SMILES:

OC(=O)C(N)CCCCC1CCCCC1

InChI:

InChI=1/C12H23NO2/c13-11(12(14)15)9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9,13H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9043 kcal/mol

Physical Properties
Molecular Weight: 213.321 g/mol	logS: -3.82644	SlogP: 2.539	Reactive groups: 0

Topological Properties
Globularity: 0.0729478	Sterimol/B1: 3.24625	Sterimol/B2: 3.34806	Sterimol/B3: 3.68781
Sterimol/B4: 4.22649	Sterimol/L: 15.0109

Surface and Volume Properties
Accessible surface: 465.756	Positive charged surface: 355.872	Negative charged surface: 109.885	Volume: 233.25
Hydrophobic surface: 321.387	Hydrophilic surface: 144.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.