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NCID-ZINC01603348

 MMsINC code: MMs02256044
Type: Neutral
Formula: C10H16O4
SMILES:   O(C(=O)C\C(=C/C)\C(OCC)=O)CC
InChI:   InChI=1/C10H16O4/c1-4-8(10(12)14-6-3)7-9(11)13-5-2/h4H,5-7H2,1-3H3/b8-4-

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Potential Energy
Epot(MMFF94)=27.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.77944  SlogP: 1.449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828332  Sterimol/B1: 2.89591  Sterimol/B2: 3.24206  Sterimol/B3: 5.1689
  Sterimol/B4: 6.01107  Sterimol/L: 12.1274 
 
 Surface and Volume Properties
  Accessible surface: 453.725  Positive charged surface: 331.53  Negative charged surface: 122.195  Volume: 203.75
  Hydrophobic surface: 343.18  Hydrophilic surface: 110.545
 
 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.