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PUBCHEM-ZINC03869518

 MMsINC code: MMs03078618
Type: Neutral
Formula: C7H8O6
SMILES:   OC(=O)C\C(=C(/C(O)=O)\C)\C(O)=O
InChI:   InChI=1/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-

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Potential Energy
Epot(MMFF94)=7.78338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.135 g/mol  logS: 0.00766  SlogP: -0.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143245  Sterimol/B1: 2.12706  Sterimol/B2: 2.58276  Sterimol/B3: 3.57499
  Sterimol/B4: 6.77507  Sterimol/L: 10.9044 
 
 Surface and Volume Properties
  Accessible surface: 352.985  Positive charged surface: 205.849  Negative charged surface: 147.137  Volume: 152.625
  Hydrophobic surface: 101.64  Hydrophilic surface: 251.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03078619
PUBCHEM-ZINC03869518