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PUBCHEM-ZINC03783979

 MMsINC code: MMs03076014
Type: Neutral
Formula: C10H13N2O7P
SMILES:   P(O)(O)(=O)COC1OC(N2C=C(C)C(=O)NC2=O)C=C1
InChI:   InChI=1/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)7-2-3-8(19-7)18-5-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=-30.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.195 g/mol  logS: -0.06139  SlogP: -1.2378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106023  Sterimol/B1: 2.18106  Sterimol/B2: 3.00345  Sterimol/B3: 3.70474
  Sterimol/B4: 8.0372  Sterimol/L: 12.7088 
 
 Surface and Volume Properties
  Accessible surface: 466.479  Positive charged surface: 254.379  Negative charged surface: 212.1  Volume: 238.375
  Hydrophobic surface: 165.3  Hydrophilic surface: 301.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.