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PUBCHEM-ZINC03869290

 MMsINC code: MMs03078411
Type: Neutral
Formula: C4H7O8P
SMILES:   P(OCC(O)C(=O)C(O)=O)(O)(O)=O
InChI:   InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-42.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.066 g/mol  logS: 0.69977  SlogP: -2.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726101  Sterimol/B1: 3.13788  Sterimol/B2: 3.35157  Sterimol/B3: 3.77702
  Sterimol/B4: 3.79559  Sterimol/L: 12.1269 
 
 Surface and Volume Properties
  Accessible surface: 370.52  Positive charged surface: 185.44  Negative charged surface: 185.08  Volume: 148.25
  Hydrophobic surface: 37.4972  Hydrophilic surface: 333.0228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03078412
PUBCHEM-ZINC03869290