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NCID-ZINC01874393

 MMsINC code: MMs02377335
Type: Neutral
Formula: C15H28O2
SMILES:   O(C(=O)CCCCCCCCC=C)CC(C)C
InChI:   InChI=1/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.387 g/mol  logS: -4.70775  SlogP: 4.4924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019911  Sterimol/B1: 2.47398  Sterimol/B2: 2.89692  Sterimol/B3: 3.21616
  Sterimol/B4: 4.25894  Sterimol/L: 21.7606 
 
 Surface and Volume Properties
  Accessible surface: 588.29  Positive charged surface: 445.586  Negative charged surface: 142.703  Volume: 281.125
  Hydrophobic surface: 462.013  Hydrophilic surface: 126.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.