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ALFAAESAR-ZINC05183621

 MMsINC code: MMs00025244
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.303 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: 0.0192962  Sterimol/B1: 2.09779  Sterimol/B2: 2.20702  Sterimol/B3: 2.51246
  Sterimol/B4: 5.33862  Sterimol/L: 12.5617 
 
 Surface and Volume Properties
  Accessible surface: 362.093  Positive charged surface: 202.768  Negative charged surface: 159.325  Volume: 158.25
  Hydrophobic surface: 173.284  Hydrophilic surface: 188.809
 
 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


MMs00025245
ALFAAESAR-ZINC05183621