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NCID-ZINC01709741

 MMsINC code: MMs02337062
Type: Neutral
Formula: C11H18O6
SMILES:   O1C(CC(O)CC1C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C11H18O6/c1-3-15-10(13)8-5-7(12)6-9(17-8)11(14)16-4-2/h7-9,12H,3-6H2,1-2H3/t7-,8-,9+

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Potential Energy
Epot(MMFF94)=44.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.259 g/mol  logS: -1.55378  SlogP: 0.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366465  Sterimol/B1: 2.6392  Sterimol/B2: 3.14098  Sterimol/B3: 3.16216
  Sterimol/B4: 5.91104  Sterimol/L: 16.7349 
 
 Surface and Volume Properties
  Accessible surface: 498.851  Positive charged surface: 359.783  Negative charged surface: 139.067  Volume: 229.25
  Hydrophobic surface: 320.04  Hydrophilic surface: 178.811
 
 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.