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


PUBCHEM-ZINC06042077

 MMsINC code: MMs03508962
Type: Ionized
Formula: C21H34NO3-
SMILES:   O=C(N(CCCCCC)CCCCCC)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C21H35NO3/c1-3-5-7-9-13-22(14-10-8-6-4-2)20(23)18-16-11-12-17(15-16)19(18)21(24)25/h11-12,16-19H,3-10,13-15H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,19+/m1/s1

Download   format file 
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)=38.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.40733  SlogP: 3.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878016  Sterimol/B1: 2.22897  Sterimol/B2: 3.67076  Sterimol/B3: 5.25636
  Sterimol/B4: 11.3701  Sterimol/L: 17.7731 
 
 Surface and Volume Properties
  Accessible surface: 674.56  Positive charged surface: 498.695  Negative charged surface: 175.864  Volume: 377.125
  Hydrophobic surface: 525.362  Hydrophilic surface: 149.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03508961
PUBCHEM-ZINC06042077