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IBS-ZINC02090268

 MMsINC code: MMs01782034
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7254 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: 0.107867  Sterimol/B1: 2.3431  Sterimol/B2: 3.83142  Sterimol/B3: 4.67414
  Sterimol/B4: 7.09406  Sterimol/L: 17.3274 
 
 Surface and Volume Properties
  Accessible surface: 570.314  Positive charged surface: 397.037  Negative charged surface: 173.277  Volume: 313.5
  Hydrophobic surface: 470.803  Hydrophilic surface: 99.511
 
 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.