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PUBCHEM-ZINC01532853

 MMsINC code: MMs02813763
Type: Neutral
Formula: C6H13O7P
SMILES:   P(OCCC(O)(CC(O)=O)C)(O)(O)=O
InChI:   InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-48.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.137 g/mol  logS: 0.62022  SlogP: -1.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874094  Sterimol/B1: 2.01254  Sterimol/B2: 3.06915  Sterimol/B3: 3.30526
  Sterimol/B4: 4.6355  Sterimol/L: 14.2262 
 
 Surface and Volume Properties
  Accessible surface: 410.225  Positive charged surface: 241.281  Negative charged surface: 168.943  Volume: 180.375
  Hydrophobic surface: 119.046  Hydrophilic surface: 291.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02813764
PUBCHEM-ZINC01532853