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NCID-ZINC01664379

 MMsINC code: MMs02300636
Type: Neutral
Formula: C11H18O4
SMILES:   O(C(=O)C\C(=C\CC)\C(OCC)=O)CC
InChI:   InChI=1/C11H18O4/c1-4-7-9(11(13)15-6-3)8-10(12)14-5-2/h7H,4-6,8H2,1-3H3/b9-7-

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Potential Energy
Epot(MMFF94)=24.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.29466  SlogP: 1.8391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791558  Sterimol/B1: 2.20516  Sterimol/B2: 2.5758  Sterimol/B3: 4.13204
  Sterimol/B4: 7.94694  Sterimol/L: 14.3086 
 
 Surface and Volume Properties
  Accessible surface: 486.295  Positive charged surface: 354.399  Negative charged surface: 131.896  Volume: 220.5
  Hydrophobic surface: 349.22  Hydrophilic surface: 137.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.