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


NCID-ZINC04983640

 MMsINC code: MMs02423897
Type: Ionized
Formula: C18H26NO4-
SMILES:   O=C1CCC2C(CCC3(NC(=O)CCC23)C)C1(CCC(=O)[O-])C
InChI:   InChI=1/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/p-1/t11-,12-,13-,17-,18-/m0/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)=60.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -1.96633  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187694  Sterimol/B1: 2.06692  Sterimol/B2: 4.41286  Sterimol/B3: 5.49964
  Sterimol/B4: 5.64952  Sterimol/L: 14.6821 
 
 Surface and Volume Properties
  Accessible surface: 517.298  Positive charged surface: 322.953  Negative charged surface: 194.345  Volume: 313.625
  Hydrophobic surface: 303.627  Hydrophilic surface: 213.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02423896
NCID-ZINC04983640