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ACROSORGANICS-ZINC06660895

 MMsINC code: MMs00018855
Type: Neutral
Formula: C8H12O4
SMILES:   O(CC)C(=O)\C=C/C(OCC)=O
InChI:   InChI=1/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-

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Potential Energy
Epot(MMFF94)=36.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.56712  SlogP: 0.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270856  Sterimol/B1: 2.44177  Sterimol/B2: 2.64863  Sterimol/B3: 2.8772
  Sterimol/B4: 4.76331  Sterimol/L: 13.8544 
 
 Surface and Volume Properties
  Accessible surface: 403.39  Positive charged surface: 276.369  Negative charged surface: 127.021  Volume: 168.125
  Hydrophobic surface: 291.583  Hydrophilic surface: 111.807
 
 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.