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ALFAAESAR-ZINC04404455

 MMsINC code: MMs00024804
Type: Tautomer
Formula: C10H12O4
SMILES:   O(CC=C)C(=O)\C=C/C(OCC=C)=O
InChI:   InChI=1/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.90516  SlogP: 1.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235606  Sterimol/B1: 2.4044  Sterimol/B2: 2.56511  Sterimol/B3: 3.39822
  Sterimol/B4: 5.71087  Sterimol/L: 16.1812 
 
 Surface and Volume Properties
  Accessible surface: 450.709  Positive charged surface: 261.317  Negative charged surface: 189.392  Volume: 195.625
  Hydrophobic surface: 260.351  Hydrophilic surface: 190.358
 
 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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Parent related molecule:


MMs00024803
ALFAAESAR-ZINC04404455