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NCID-ZINC01690334

 MMsINC code: MMs02322638
Type: Neutral
Formula: C14H30O
SMILES:   OC(CC(C)C)CCC(CCCC)CC
InChI:   InChI=1/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.393 g/mol  logS: -5.08294  SlogP: 4.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577553  Sterimol/B1: 2.40706  Sterimol/B2: 2.5696  Sterimol/B3: 4.04744
  Sterimol/B4: 7.85134  Sterimol/L: 15.6154 
 
 Surface and Volume Properties
  Accessible surface: 520.455  Positive charged surface: 395.62  Negative charged surface: 124.835  Volume: 265
  Hydrophobic surface: 398.814  Hydrophilic surface: 121.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.