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PUBCHEM-ZINC05157118

 MMsINC code: MMs03213564
Type: Neutral
Formula: C7H15O8P
SMILES:   P(OCC1CC(O)(CO)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C7H15O8P/c8-3-7(11)1-4(5(9)6(7)10)2-15-16(12,13)14/h4-6,8-11H,1-3H2,(H2,12,13,14)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-9.76211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.163 g/mol  logS: 1.20764  SlogP: -3.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918941  Sterimol/B1: 2.33937  Sterimol/B2: 3.22088  Sterimol/B3: 3.27936
  Sterimol/B4: 5.49782  Sterimol/L: 13.6944 
 
 Surface and Volume Properties
  Accessible surface: 438.655  Positive charged surface: 296.2  Negative charged surface: 142.456  Volume: 203
  Hydrophobic surface: 137.579  Hydrophilic surface: 301.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03213565
PUBCHEM-ZINC05157118