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PUBCHEM-ZINC06253464

 MMsINC code: MMs03640355
Type: Neutral
Formula: C15H27NO
SMILES:   O=C(N1C(CCCC1C)C)CCC1CCCC1
InChI:   InChI=1/C15H27NO/c1-12-6-5-7-13(2)16(12)15(17)11-10-14-8-3-4-9-14/h12-14H,3-11H2,1-2H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.387 g/mol  logS: -3.74888  SlogP: 3.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10056  Sterimol/B1: 2.31602  Sterimol/B2: 2.73903  Sterimol/B3: 5.1839
  Sterimol/B4: 6.13199  Sterimol/L: 14.0896 
 
 Surface and Volume Properties
  Accessible surface: 496.586  Positive charged surface: 391.94  Negative charged surface: 104.647  Volume: 266
  Hydrophobic surface: 445.017  Hydrophilic surface: 51.569
 
 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.