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PUBCHEM-ZINC03652349

 MMsINC code: MMs03034446
Type: Neutral
Formula: C4H7O6P
SMILES:   P(OC(C=C)C(O)=O)(O)(O)=O
InChI:   InChI=1/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2-3H,1H2,(H,5,6)(H2,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-54.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.068 g/mol  logS: 0.33235  SlogP: -1.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134423  Sterimol/B1: 2.48729  Sterimol/B2: 2.56515  Sterimol/B3: 3.46407
  Sterimol/B4: 5.92213  Sterimol/L: 10.0267 
 
 Surface and Volume Properties
  Accessible surface: 338.095  Positive charged surface: 162.149  Negative charged surface: 175.945  Volume: 135.75
  Hydrophobic surface: 62.294  Hydrophilic surface: 275.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03034447
PUBCHEM-ZINC03652349