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SIAL-ZINC04825540

 MMsINC code: MMs03926103
Type: Neutral
Formula: C9H12O4
SMILES:   O(C(=O)\C(=C/C=C/C(OC)=O)\C)C
InChI:   InChI=1/C9H12O4/c1-7(9(11)13-3)5-4-6-8(10)12-2/h4-6H,1-3H3/b6-4+,7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.43547  SlogP: 0.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013184  Sterimol/B1: 1.969  Sterimol/B2: 2.37561  Sterimol/B3: 2.51207
  Sterimol/B4: 5.09194  Sterimol/L: 15.5609 
 
 Surface and Volume Properties
  Accessible surface: 418.307  Positive charged surface: 292.07  Negative charged surface: 126.237  Volume: 181.25
  Hydrophobic surface: 331.573  Hydrophilic surface: 86.734
 
 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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Ions/Tautomers related molecules: no related molecules available.