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PUBCHEM-ZINC01529918

 MMsINC code: MMs02813155
Type: Neutral
Formula: C4H7O7P
SMILES:   P(OC(C(O)C(O)=O)=C)(O)(O)=O
InChI:   InChI=1/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-15.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.067 g/mol  logS: 0.59112  SlogP: -2.0153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240172  Sterimol/B1: 2.2172  Sterimol/B2: 2.53428  Sterimol/B3: 4.45487
  Sterimol/B4: 4.92596  Sterimol/L: 9.56142 
 
 Surface and Volume Properties
  Accessible surface: 344.632  Positive charged surface: 172.629  Negative charged surface: 172.003  Volume: 139
  Hydrophobic surface: 39.6543  Hydrophilic surface: 304.9777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813156
PUBCHEM-ZINC01529918