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PUBCHEM-ZINC05523472

 MMsINC code: MMs03296763
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)/C(=C/C(O)=O)/CCCC
InChI:   InChI=1/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5-

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Potential Energy
Epot(MMFF94)=1.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.65065  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108985  Sterimol/B1: 2.20951  Sterimol/B2: 3.38824  Sterimol/B3: 3.97427
  Sterimol/B4: 4.43128  Sterimol/L: 12.4453 
 
 Surface and Volume Properties
  Accessible surface: 378.017  Positive charged surface: 239.506  Negative charged surface: 138.511  Volume: 163
  Hydrophobic surface: 183.965  Hydrophilic surface: 194.052
 
 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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Ions/Tautomers related molecules


MMs03296764
PUBCHEM-ZINC05523472