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PUBCHEM-ZINC00155930

 MMsINC code: MMs02635899
Type: Neutral
Formula: C8H14O5
SMILES:   O1C(OCC1C(O)C(OC)=O)(C)C
InChI:   InChI=1/C8H14O5/c1-8(2)12-4-5(13-8)6(9)7(10)11-3/h5-6,9H,4H2,1-3H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=40.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.94067  SlogP: -0.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183271  Sterimol/B1: 2.30842  Sterimol/B2: 3.83715  Sterimol/B3: 4.02922
  Sterimol/B4: 4.82049  Sterimol/L: 11.4645 
 
 Surface and Volume Properties
  Accessible surface: 391.209  Positive charged surface: 287.679  Negative charged surface: 103.53  Volume: 175.375
  Hydrophobic surface: 265.093  Hydrophilic surface: 126.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.