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NCID-ZINC01716731

 MMsINC code: MMs02342299
Type: Neutral
Formula: C8H8O5
SMILES:   O1C(=O)C(OC(=O)C)C(=O)C=C1C
InChI:   InChI=1/C8H8O5/c1-4-3-6(10)7(8(11)12-4)13-5(2)9/h3,7H,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -1.79337  SlogP: -0.0522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136381  Sterimol/B1: 2.12568  Sterimol/B2: 2.54432  Sterimol/B3: 4.60272
  Sterimol/B4: 5.29156  Sterimol/L: 11.5835 
 
 Surface and Volume Properties
  Accessible surface: 370.116  Positive charged surface: 183.189  Negative charged surface: 186.927  Volume: 156.375
  Hydrophobic surface: 226.495  Hydrophilic surface: 143.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.