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IBS-ZINC01637057

 MMsINC code: MMs01771600
Type: Neutral
Formula: C8H12O5
SMILES:   O1C(C2OC(OC2C1=O)(C)C)CO
InChI:   InChI=1/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=47.1692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: -1.08951  SlogP: -0.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291721  Sterimol/B1: 2.57388  Sterimol/B2: 2.83513  Sterimol/B3: 4.24041
  Sterimol/B4: 5.32706  Sterimol/L: 10.4919 
 
 Surface and Volume Properties
  Accessible surface: 362.147  Positive charged surface: 242.213  Negative charged surface: 119.934  Volume: 166
  Hydrophobic surface: 189.041  Hydrophilic surface: 173.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.