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PUBCHEM-ZINC03869994

 MMsINC code: MMs03079128
Type: Neutral
Formula: C6H14O12P2
SMILES:   P(OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4+,5-,6+

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Potential Energy
Epot(MMFF94)=-76.6396 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: 0.185168  Sterimol/B1: 2.6114  Sterimol/B2: 3.29424  Sterimol/B3: 5.17244
  Sterimol/B4: 5.60418  Sterimol/L: 13.2862 
 
 Surface and Volume Properties
  Accessible surface: 477.19  Positive charged surface: 280.572  Negative charged surface: 196.619  Volume: 228.25
  Hydrophobic surface: 59.9041  Hydrophilic surface: 417.2859
 
 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


MMs03079129
PUBCHEM-ZINC03869994