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NCID-ZINC01714669

 MMsINC code: MMs02340780
Type: Neutral
Formula: C12H20O4
SMILES:   O(C(=O)CCC(=C(C)C)CCC(OC)=O)C
InChI:   InChI=1/C12H20O4/c1-9(2)10(5-7-11(13)15-3)6-8-12(14)16-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.72808  SlogP: 2.2292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614663  Sterimol/B1: 2.54143  Sterimol/B2: 2.55702  Sterimol/B3: 3.38154
  Sterimol/B4: 7.45401  Sterimol/L: 15.2332 
 
 Surface and Volume Properties
  Accessible surface: 495.532  Positive charged surface: 371.467  Negative charged surface: 124.065  Volume: 237.625
  Hydrophobic surface: 405.401  Hydrophilic surface: 90.131
 
 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.