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IBS-ZINC02090270

 MMsINC code: MMs01782035
Type: Neutral
Formula: C17H31NO
SMILES:   O=CN(C(CCC=C(C)C)C)C(CCC=C(C)C)C
InChI:   InChI=1/C17H31NO/c1-14(2)9-7-11-16(5)18(13-19)17(6)12-8-10-15(3)4/h9-10,13,16-17H,7-8,11-12H2,1-6H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.441 g/mol  logS: -3.94306  SlogP: 4.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900083  Sterimol/B1: 2.37637  Sterimol/B2: 2.44032  Sterimol/B3: 5.77609
  Sterimol/B4: 6.29229  Sterimol/L: 17.3795 
 
 Surface and Volume Properties
  Accessible surface: 568.059  Positive charged surface: 389.19  Negative charged surface: 178.869  Volume: 316.125
  Hydrophobic surface: 464.801  Hydrophilic surface: 103.258
 
 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.