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PUBCHEM-ZINC03870236

 MMsINC code: MMs03079384
Type: Ionized
Formula: C7H8O8P-3
SMILES:   P(OC1C=C(CC(O)C1O)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=3.36066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.107 g/mol  logS: 0.284  SlogP: -5.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137866  Sterimol/B1: 2.87327  Sterimol/B2: 3.28288  Sterimol/B3: 3.83193
  Sterimol/B4: 5.30991  Sterimol/L: 11.7336 
 
 Surface and Volume Properties
  Accessible surface: 379.417  Positive charged surface: 148.965  Negative charged surface: 230.452  Volume: 176.5
  Hydrophobic surface: 91.226  Hydrophilic surface: 288.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 5  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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Parent related molecule:


MMs03079383
PUBCHEM-ZINC03870236