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PUBCHEM-ZINC05751457

 MMsINC code: MMs03370844
Type: Neutral
Formula: C11H14O6
SMILES:   O(C(=O)C(C)=C)CC(OC(=O)\C=C\C(O)=O)C
InChI:   InChI=1/C11H14O6/c1-7(2)11(15)16-6-8(3)17-10(14)5-4-9(12)13/h4-5,8H,1,6H2,2-3H3,(H,12,13)/b5-4+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=22.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -1.74893  SlogP: 0.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747025  Sterimol/B1: 2.13113  Sterimol/B2: 2.37813  Sterimol/B3: 4.8699
  Sterimol/B4: 6.35415  Sterimol/L: 15.8423 
 
 Surface and Volume Properties
  Accessible surface: 493.418  Positive charged surface: 277.498  Negative charged surface: 215.92  Volume: 224.125
  Hydrophobic surface: 263.784  Hydrophilic surface: 229.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03370845
PUBCHEM-ZINC05751457