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PUBCHEM-ZINC06483306

 MMsINC code: MMs03759683
Type: Ionized
Formula: C8H13O7-
SMILES:   O1C(C(=O)[O-])C(O)C(OC)C(OC)C1O
InChI:   InChI=1/C8H14O7/c1-13-4-3(9)5(7(10)11)15-8(12)6(4)14-2/h3-6,8-9,12H,1-2H3,(H,10,11)/p-1/t3-,4-,5+,6+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=74.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.185 g/mol  logS: 0.10076  SlogP: -3.1556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328144  Sterimol/B1: 2.20061  Sterimol/B2: 3.89422  Sterimol/B3: 4.17356
  Sterimol/B4: 7.83142  Sterimol/L: 10.3312 
 
 Surface and Volume Properties
  Accessible surface: 393.431  Positive charged surface: 275.691  Negative charged surface: 117.739  Volume: 186.5
  Hydrophobic surface: 216.334  Hydrophilic surface: 177.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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MMs03759682
PUBCHEM-ZINC06483306