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ALFAAESAR-ZINC02517090

 MMsINC code: MMs00023371
Type: Neutral
Formula: C9H14O4
SMILES:   O(C(=O)C(=C(C)C)CC(OC)=O)C
InChI:   InChI=1/C9H14O4/c1-6(2)7(9(11)13-4)5-8(10)12-3/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.45542  SlogP: 1.0589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141992  Sterimol/B1: 2.54301  Sterimol/B2: 3.3686  Sterimol/B3: 4.08655
  Sterimol/B4: 6.48211  Sterimol/L: 11.3868 
 
 Surface and Volume Properties
  Accessible surface: 407.915  Positive charged surface: 310.212  Negative charged surface: 97.7021  Volume: 184.375
  Hydrophobic surface: 343.756  Hydrophilic surface: 64.159
 
 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.