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NCID-ZINC05566698

 MMsINC code: MMs02475597
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-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4814 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: 0.0533313  Sterimol/B1: 2.51257  Sterimol/B2: 2.65475  Sterimol/B3: 3.10611
  Sterimol/B4: 7.54392  Sterimol/L: 14.8059 
 
 Surface and Volume Properties
  Accessible surface: 510.552  Positive charged surface: 379.143  Negative charged surface: 131.41  Volume: 293.875
  Hydrophobic surface: 450.216  Hydrophilic surface: 60.336
 
 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.