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NCID-ZINC01691176

 MMsINC code: MMs02323318
Type: Neutral
Formula: C8H14O5
SMILES:   OC1C(O)CC(CC1O)C(OC)=O
InChI:   InChI=1/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=38.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.30005  SlogP: -1.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153418  Sterimol/B1: 3.16442  Sterimol/B2: 3.45428  Sterimol/B3: 4.13805
  Sterimol/B4: 4.15641  Sterimol/L: 11.1869 
 
 Surface and Volume Properties
  Accessible surface: 374.6  Positive charged surface: 296.576  Negative charged surface: 78.0238  Volume: 169.625
  Hydrophobic surface: 212.593  Hydrophilic surface: 162.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.