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PUBCHEM-ZINC01532866

 MMsINC code: MMs02813774
Type: Neutral
Formula: C6H13O8P
SMILES:   P(OCC(=O)C(O)C(O)C(O)C)(O)(O)=O
InChI:   InChI=1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-24.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.136 g/mol  logS: 0.77348  SlogP: -3.3028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810317  Sterimol/B1: 2.42713  Sterimol/B2: 3.16382  Sterimol/B3: 3.19561
  Sterimol/B4: 5.32333  Sterimol/L: 13.7494 
 
 Surface and Volume Properties
  Accessible surface: 425.651  Positive charged surface: 251.544  Negative charged surface: 174.107  Volume: 189
  Hydrophobic surface: 118.22  Hydrophilic surface: 307.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02813775
PUBCHEM-ZINC01532866