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NCID-ZINC01721252

 MMsINC code: MMs02346099
Type: Tautomer
Formula: C8H12O4
SMILES:   OC(=O)CC/C(=C(\O)/C)/C(=O)C
InChI:   InChI=1/C8H12O4/c1-5(9)7(6(2)10)3-4-8(11)12/h9H,3-4H2,1-2H3,(H,11,12)/b7-5-

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Potential Energy
Epot(MMFF94)=18.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: 0.11422  SlogP: 1.2722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149318  Sterimol/B1: 2.42595  Sterimol/B2: 2.70524  Sterimol/B3: 3.77968
  Sterimol/B4: 6.98214  Sterimol/L: 10.8751 
 
 Surface and Volume Properties
  Accessible surface: 367.148  Positive charged surface: 205.827  Negative charged surface: 161.321  Volume: 163.5
  Hydrophobic surface: 201.002  Hydrophilic surface: 166.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02346098
NCID-ZINC01721252