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PUBCHEM-ZINC02042987

 MMsINC code: MMs02863875
Type: Neutral
Formula: C8H14O8
SMILES:   O1C(C(O)CO)C(O)C(O)CC1(O)C(O)=O
InChI:   InChI=1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5-,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=73.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.192 g/mol  logS: 0.87711  SlogP: -3.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188919  Sterimol/B1: 3.11456  Sterimol/B2: 3.56268  Sterimol/B3: 4.16873
  Sterimol/B4: 4.92761  Sterimol/L: 10.9213 
 
 Surface and Volume Properties
  Accessible surface: 402.036  Positive charged surface: 286.625  Negative charged surface: 115.411  Volume: 192.875
  Hydrophobic surface: 118.458  Hydrophilic surface: 283.578
 
 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


MMs02863876
PUBCHEM-ZINC02042987