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CHEMBRIDGE-ZINC00311997

 MMsINC code: MMs00606640
Type: Neutral
Formula: C17H31NO
SMILES:   O=C(NC1CCCCCCC1)CCC1CCCCC1
InChI:   InChI=1/C17H31NO/c19-17(14-13-15-9-5-4-6-10-15)18-16-11-7-2-1-3-8-12-16/h15-16H,1-14H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.441 g/mol  logS: -5.4631  SlogP: 4.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715148  Sterimol/B1: 2.38467  Sterimol/B2: 3.7912  Sterimol/B3: 4.26111
  Sterimol/B4: 4.91409  Sterimol/L: 16.7093 
 
 Surface and Volume Properties
  Accessible surface: 541.419  Positive charged surface: 429.234  Negative charged surface: 112.185  Volume: 295.625
  Hydrophobic surface: 504.137  Hydrophilic surface: 37.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.