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PUBCHEM-ZINC05566701

 MMsINC code: MMs03308749
Type: Neutral
Formula: C18H26O3
SMILES:   O=C1C(CCCC1C1CCCCC1=O)C1CCCCC1=O
InChI:   InChI=1/C18H26O3/c19-16-10-3-1-6-12(16)14-8-5-9-15(18(14)21)13-7-2-4-11-17(13)20/h12-15H,1-11H2/t12-,13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -2.57715  SlogP: 3.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106894  Sterimol/B1: 3.08769  Sterimol/B2: 3.15464  Sterimol/B3: 4.35082
  Sterimol/B4: 6.67882  Sterimol/L: 14.3264 
 
 Surface and Volume Properties
  Accessible surface: 501.376  Positive charged surface: 360.404  Negative charged surface: 140.973  Volume: 292.75
  Hydrophobic surface: 430.812  Hydrophilic surface: 70.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.