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PUBCHEM-ZINC03869895

 MMsINC code: MMs03079027
Type: Neutral
Formula: C4H9O8P
SMILES:   P(OCC(O)C(O)C(O)=O)(O)(O)=O
InChI:   InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=-41.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.082 g/mol  logS: 1.23366  SlogP: -3.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104811  Sterimol/B1: 2.62077  Sterimol/B2: 3.19833  Sterimol/B3: 3.44408
  Sterimol/B4: 3.61709  Sterimol/L: 12.139 
 
 Surface and Volume Properties
  Accessible surface: 377.876  Positive charged surface: 205.274  Negative charged surface: 172.602  Volume: 152.625
  Hydrophobic surface: 56.6901  Hydrophilic surface: 321.1859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03079028
PUBCHEM-ZINC03869895