logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01713140

 MMsINC code: MMs02339715
Type: Ionized
Formula: C13H24NO2+
SMILES:   O=C(CC1[NH2+]C(CCC1)CC(=O)CC)CC
InChI:   InChI=1/C13H23NO2/c1-3-12(15)8-10-6-5-7-11(14-10)9-13(16)4-2/h10-11,14H,3-9H2,1-2H3/p+1/t10-,11-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-1.39272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.34 g/mol  logS: -0.93204  SlogP: 1.2093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115571  Sterimol/B1: 3.14048  Sterimol/B2: 3.28872  Sterimol/B3: 3.63164
  Sterimol/B4: 7.95641  Sterimol/L: 12.1353 
 
 Surface and Volume Properties
  Accessible surface: 483.014  Positive charged surface: 382.154  Negative charged surface: 100.86  Volume: 246.875
  Hydrophobic surface: 395.305  Hydrophilic surface: 87.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02339714
NCID-ZINC01713140