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


PUBCHEM-ZINC06504934

 MMsINC code: MMs03774013
Type: Neutral
Formula: C12H19N2O8P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C(OC)C1C)(O)(O)=O
InChI:   InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8+,9+,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)=-37.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.264 g/mol  logS: -0.62744  SlogP: -1.1429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185647  Sterimol/B1: 2.41303  Sterimol/B2: 2.49212  Sterimol/B3: 6.04778
  Sterimol/B4: 8.32802  Sterimol/L: 14.2023 
 
 Surface and Volume Properties
  Accessible surface: 561.365  Positive charged surface: 347.009  Negative charged surface: 214.356  Volume: 285.625
  Hydrophobic surface: 262.532  Hydrophilic surface: 298.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03774014
PUBCHEM-ZINC06504934