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MDPI-ZINC03851360

 MMsINC code: MMs02183268
Type: Neutral
Formula: C13H24O
SMILES:   OC(C(CCCCCC)=C=C)CCC
InChI:   InChI=1/C13H24O/c1-4-7-8-9-11-12(6-3)13(14)10-5-2/h13-14H,3-5,7-11H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.72188  SlogP: 3.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380739  Sterimol/B1: 2.63727  Sterimol/B2: 3.46174  Sterimol/B3: 3.85681
  Sterimol/B4: 4.10058  Sterimol/L: 17.2283 
 
 Surface and Volume Properties
  Accessible surface: 498.397  Positive charged surface: 380.005  Negative charged surface: 118.392  Volume: 239.125
  Hydrophobic surface: 385.974  Hydrophilic surface: 112.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.