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NCID-ZINC01705075

 MMsINC code: MMs02333707
Type: Neutral
Formula: C8H10O4
SMILES:   OC(=O)\C(=C/C=C(/C(O)=O)\C)\C
InChI:   InChI=1/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/b5-3-,6-4-

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Potential Energy
Epot(MMFF94)=49.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.62776  SlogP: 1.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227439  Sterimol/B1: 2.03159  Sterimol/B2: 2.37194  Sterimol/B3: 2.47952
  Sterimol/B4: 5.17337  Sterimol/L: 10.7497 
 
 Surface and Volume Properties
  Accessible surface: 359.9  Positive charged surface: 214.826  Negative charged surface: 145.074  Volume: 157.875
  Hydrophobic surface: 190.298  Hydrophilic surface: 169.602
 
 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


MMs02333708
NCID-ZINC01705075