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NCID-ZINC01583981

 MMsINC code: MMs02240754
Type: Neutral
Formula: C15H30O2
SMILES:   O(C(CC(C)C)CCC(CCCC)CC)C=O
InChI:   InChI=1/C15H30O2/c1-5-7-8-14(6-2)9-10-15(17-12-16)11-13(3)4/h12-15H,5-11H2,1-4H3/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.58993  SlogP: 4.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735752  Sterimol/B1: 3.05725  Sterimol/B2: 3.69615  Sterimol/B3: 4.44028
  Sterimol/B4: 7.795  Sterimol/L: 15.287 
 
 Surface and Volume Properties
  Accessible surface: 548.698  Positive charged surface: 398.445  Negative charged surface: 150.253  Volume: 286
  Hydrophobic surface: 391.364  Hydrophilic surface: 157.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.