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


PUBCHEM-ZINC05962783

 MMsINC code: MMs03463059
Type: Ionized
Formula: C14H22NO6-
SMILES:   O1C(C(NC(=O)C)CC(C)C)C(CC1C(=O)[O-])C(OC)=O
InChI:   InChI=1/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/p-1/t9-,10+,11-,12-/m1/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)=39.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.331 g/mol  logS: -2.24408  SlogP: -0.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142745  Sterimol/B1: 2.48955  Sterimol/B2: 5.07072  Sterimol/B3: 5.52214
  Sterimol/B4: 6.63717  Sterimol/L: 13.9221 
 
 Surface and Volume Properties
  Accessible surface: 536.038  Positive charged surface: 363.764  Negative charged surface: 172.274  Volume: 286.125
  Hydrophobic surface: 369.483  Hydrophilic surface: 166.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03463058
PUBCHEM-ZINC05962783