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PUBCHEM-ZINC04556544

 MMsINC code: MMs03133535
Type: Neutral
Formula: C6H14O12P2
SMILES:   P(OC1C(O)C(OP(O)(O)=O)C(O)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-71.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.114 g/mol  logS: 1.9007  SlogP: -5.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220896  Sterimol/B1: 2.58589  Sterimol/B2: 3.48083  Sterimol/B3: 4.0155
  Sterimol/B4: 6.96574  Sterimol/L: 12.7027 
 
 Surface and Volume Properties
  Accessible surface: 465.714  Positive charged surface: 280.994  Negative charged surface: 184.72  Volume: 229.875
  Hydrophobic surface: 72.8951  Hydrophilic surface: 392.8189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03133536
PUBCHEM-ZINC04556544