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PUBCHEM-ZINC03165656

 MMsINC code: MMs03004187
Type: Neutral
Formula: C6H13O4P
SMILES:   P(OCC)(=O)(CCC(O)=O)C
InChI:   InChI=1/C6H13O4P/c1-3-10-11(2,9)5-4-6(7)8/h3-5H2,1-2H3,(H,7,8)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.25692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.14 g/mol  logS: 0.43821  SlogP: 0.3353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090895  Sterimol/B1: 2.34224  Sterimol/B2: 2.56686  Sterimol/B3: 4.07848
  Sterimol/B4: 6.60555  Sterimol/L: 12.0272 
 
 Surface and Volume Properties
  Accessible surface: 389.18  Positive charged surface: 257.558  Negative charged surface: 131.622  Volume: 165.25
  Hydrophobic surface: 215.719  Hydrophilic surface: 173.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03004188
PUBCHEM-ZINC03165656