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PUBCHEM-ZINC05157118

 MMsINC code: MMs03213565
Type: Ionized
Formula: C7H13O8P-2
SMILES:   P(OCC1CC(O)(CO)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C7H15O8P/c8-3-7(11)1-4(5(9)6(7)10)2-15-16(12,13)14/h4-6,8-11H,1-3H2,(H2,12,13,14)/p-2/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=32.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.147 g/mol  logS: 1.0646  SlogP: -4.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990363  Sterimol/B1: 2.13109  Sterimol/B2: 2.91598  Sterimol/B3: 3.51053
  Sterimol/B4: 5.1187  Sterimol/L: 13.2076 
 
 Surface and Volume Properties
  Accessible surface: 409.552  Positive charged surface: 221.337  Negative charged surface: 188.215  Volume: 192.75
  Hydrophobic surface: 143.039  Hydrophilic surface: 266.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03213564
PUBCHEM-ZINC05157118