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PUBCHEM-ZINC06521355

 MMsINC code: MMs03779751
Type: Neutral
Formula: C12H19N2O8P
SMILES:   P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC
InChI:   InChI=1/C12H19N2O8P/c1-7-4-14(12(16)13-11(7)15)10-3-8(20-2)9(22-10)5-21-6-23(17,18)19/h4,8-10H,3,5-6H2,1-2H3,(H,13,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.67198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.264 g/mol  logS: -0.01925  SlogP: -1.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128148  Sterimol/B1: 2.79749  Sterimol/B2: 3.82805  Sterimol/B3: 4.71147
  Sterimol/B4: 8.14968  Sterimol/L: 14.9042 
 
 Surface and Volume Properties
  Accessible surface: 567.764  Positive charged surface: 388.215  Negative charged surface: 179.548  Volume: 289.125
  Hydrophobic surface: 321.044  Hydrophilic surface: 246.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.