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PUBCHEM-ZINC01532602

 MMsINC code: MMs02813663
Type: Neutral
Formula: C4H9O7P
SMILES:   P(OCC(O)C(O)C=O)(O)(O)=O
InChI:   InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-40.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.083 g/mol  logS: 1.19695  SlogP: -3.0538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104679  Sterimol/B1: 2.83329  Sterimol/B2: 3.16242  Sterimol/B3: 3.2301
  Sterimol/B4: 3.34187  Sterimol/L: 12.2328 
 
 Surface and Volume Properties
  Accessible surface: 362.951  Positive charged surface: 206.974  Negative charged surface: 155.977  Volume: 146.125
  Hydrophobic surface: 78.6918  Hydrophilic surface: 284.2592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02813664
PUBCHEM-ZINC01532602