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NCID-ZINC05385282

 MMsINC code: MMs02457274
Type: Neutral
Formula: C8H12O5
SMILES:   OC1C(O)CC(=CC1O)C(OC)=O
InChI:   InChI=1/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.179 g/mol  logS: 0.06274  SlogP: -1.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100579  Sterimol/B1: 3.1562  Sterimol/B2: 3.22136  Sterimol/B3: 4.38463
  Sterimol/B4: 4.63786  Sterimol/L: 11.0966 
 
 Surface and Volume Properties
  Accessible surface: 373.42  Positive charged surface: 282.524  Negative charged surface: 90.896  Volume: 166.625
  Hydrophobic surface: 189.749  Hydrophilic surface: 183.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.