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NCID-ZINC01690335

 MMsINC code: MMs02322639
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5799 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: 0.0579953  Sterimol/B1: 2.11538  Sterimol/B2: 2.81104  Sterimol/B3: 3.83575
  Sterimol/B4: 8.78774  Sterimol/L: 15.2319 
 
 Surface and Volume Properties
  Accessible surface: 519.302  Positive charged surface: 398.821  Negative charged surface: 120.481  Volume: 266.25
  Hydrophobic surface: 399.978  Hydrophilic surface: 119.324
 
 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.