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PUBCHEM-ZINC06521244

 MMsINC code: MMs03779648
Type: Neutral
Formula: C10H13N2O6P
SMILES:   [PH](OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(O)=O
InChI:   InChI=1/C10H13N2O6P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(18-8)5-17-19(15)16/h2-4,7-8,19H,5H2,1H3,(H,15,16)(H,11,13,14)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=1.71866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.196 g/mol  logS: -1.28903  SlogP: -0.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174022  Sterimol/B1: 2.29989  Sterimol/B2: 3.81779  Sterimol/B3: 4.61497
  Sterimol/B4: 6.07751  Sterimol/L: 12.2282 
 
 Surface and Volume Properties
  Accessible surface: 452.8  Positive charged surface: 249.103  Negative charged surface: 203.696  Volume: 230.875
  Hydrophobic surface: 227.825  Hydrophilic surface: 224.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.