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PUBCHEM-ZINC04096392

 MMsINC code: MMs03089909
Type: Neutral
Formula: C7H15O9P
SMILES:   P(OCC(O)C(O)C(O)C(O)C(=O)C)(O)(O)=O
InChI:   InChI=1/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.162 g/mol  logS: 1.29587  SlogP: -3.9419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722529  Sterimol/B1: 2.17299  Sterimol/B2: 2.89459  Sterimol/B3: 3.83078
  Sterimol/B4: 4.89015  Sterimol/L: 14.6625 
 
 Surface and Volume Properties
  Accessible surface: 459.676  Positive charged surface: 259.362  Negative charged surface: 200.313  Volume: 212.625
  Hydrophobic surface: 133.858  Hydrophilic surface: 325.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs03089910
PUBCHEM-ZINC04096392