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PUBCHEM-ZINC03776205

 MMsINC code: MMs03075696
Type: Neutral
Formula: C11H15N2O6P
SMILES:   P(O)(O)(=O)COC1CC(N2C=C(C)C(=O)NC2=O)C=C1
InChI:   InChI=1/C11H15N2O6P/c1-7-5-13(11(15)12-10(7)14)8-2-3-9(4-8)19-6-20(16,17)18/h2-3,5,8-9H,4,6H2,1H3,(H,12,14,15)(H2,16,17,18)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=-8.52179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.223 g/mol  logS: -0.35906  SlogP: -0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812437  Sterimol/B1: 2.37032  Sterimol/B2: 2.76191  Sterimol/B3: 4.70838
  Sterimol/B4: 5.35608  Sterimol/L: 15.9355 
 
 Surface and Volume Properties
  Accessible surface: 495.743  Positive charged surface: 292.596  Negative charged surface: 203.148  Volume: 250
  Hydrophobic surface: 232.337  Hydrophilic surface: 263.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.