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NCID-ZINC04404124

 MMsINC code: MMs02385050
Type: Neutral
Formula: C12H18O6
SMILES:   O(C(=O)C\C(=C\C(OCC)=O)\C(OCC)=O)CC
InChI:   InChI=1/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7+

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Potential Energy
Epot(MMFF94)=26.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -2.19401  SlogP: 0.9922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500115  Sterimol/B1: 2.26712  Sterimol/B2: 2.98159  Sterimol/B3: 3.05651
  Sterimol/B4: 9.64462  Sterimol/L: 15.6121 
 
 Surface and Volume Properties
  Accessible surface: 538.71  Positive charged surface: 387.416  Negative charged surface: 151.294  Volume: 248.25
  Hydrophobic surface: 383.661  Hydrophilic surface: 155.049
 
 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.