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ACROSORGANICS-ZINC00056412

 MMsINC code: MMs00003106
Type: Neutral
Formula: C12H18O6
SMILES:   O(C(=O)C1CC(CC(C1)C(OC)=O)C(OC)=O)C
InChI:   InChI=1/C12H18O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h7-9H,4-6H2,1-3H3/t7-,8-,9-

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Potential Energy
Epot(MMFF94)=40.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -0.83864  SlogP: 0.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168519  Sterimol/B1: 2.36526  Sterimol/B2: 2.39608  Sterimol/B3: 4.94088
  Sterimol/B4: 8.75345  Sterimol/L: 13.2928 
 
 Surface and Volume Properties
  Accessible surface: 486.193  Positive charged surface: 401.786  Negative charged surface: 84.4079  Volume: 241.25
  Hydrophobic surface: 392.629  Hydrophilic surface: 93.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.