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PUBCHEM-ZINC05460997

 MMsINC code: MMs03276520
Type: Neutral
Formula: C15H27NO
SMILES:   O=C(NCCC=1CCCCC=1)CCCCCC
InChI:   InChI=1/C15H27NO/c1-2-3-4-8-11-15(17)16-13-12-14-9-6-5-7-10-14/h9H,2-8,10-13H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.34291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.387 g/mol  logS: -4.00047  SlogP: 3.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341984  Sterimol/B1: 2.86488  Sterimol/B2: 3.25874  Sterimol/B3: 3.92026
  Sterimol/B4: 4.19233  Sterimol/L: 19.7348 
 
 Surface and Volume Properties
  Accessible surface: 556.541  Positive charged surface: 442.308  Negative charged surface: 114.233  Volume: 273.5
  Hydrophobic surface: 474.069  Hydrophilic surface: 82.472
 
 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.