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PUBCHEM-ZINC06021859

 MMsINC code: MMs03497062
Type: Neutral
Formula: C9H14O8
SMILES:   O1C(C(O)C(O)CO)C(O)C(O)C=C1C(O)=O
InChI:   InChI=1/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/t3-,4-,6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=74.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.203 g/mol  logS: 0.68525  SlogP: -3.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926326  Sterimol/B1: 2.63075  Sterimol/B2: 3.72654  Sterimol/B3: 4.25226
  Sterimol/B4: 5.48798  Sterimol/L: 12.5236 
 
 Surface and Volume Properties
  Accessible surface: 432.76  Positive charged surface: 306.434  Negative charged surface: 126.326  Volume: 202.625
  Hydrophobic surface: 122.744  Hydrophilic surface: 310.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03497063
PUBCHEM-ZINC06021859