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NCID-ZINC05083174

 MMsINC code: MMs02438263
Type: Neutral
Formula: C7H12O4
SMILES:   OC1C2CC(C1O)C(O)C2O
InChI:   InChI=1/C7H12O4/c8-4-2-1-3(6(4)10)7(11)5(2)9/h2-11H,1H2/t2-,3+,4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.56751  SlogP: -1.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.551762  Sterimol/B1: 2.33685  Sterimol/B2: 3.41049  Sterimol/B3: 3.91498
  Sterimol/B4: 5.65411  Sterimol/L: 8.26038 
 
 Surface and Volume Properties
  Accessible surface: 311.632  Positive charged surface: 247.996  Negative charged surface: 63.6359  Volume: 140.375
  Hydrophobic surface: 154.038  Hydrophilic surface: 157.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.