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


PUBCHEM-ZINC06562896

 MMsINC code: MMs03796879
Type: Neutral
Formula: C12H19NO8
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(OC)=O
InChI:   InChI=1/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6-,7-,9-,10-,11+/m1/s1

Download   format file 
Drug Similarity  |  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)=86.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.283 g/mol  logS: -0.10955  SlogP: -2.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28999  Sterimol/B1: 2.08775  Sterimol/B2: 2.47417  Sterimol/B3: 6.44337
  Sterimol/B4: 9.96124  Sterimol/L: 12.492 
 
 Surface and Volume Properties
  Accessible surface: 522.193  Positive charged surface: 387.147  Negative charged surface: 135.046  Volume: 265.625
  Hydrophobic surface: 285.288  Hydrophilic surface: 236.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.