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PUBCHEM-ZINC06042193

 MMsINC code: MMs03509046
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(N(CCCCC)CCCCC)CC
InChI:   InChI=1/C13H27NO/c1-4-7-9-11-14(13(15)6-3)12-10-8-5-2/h4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.44537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -2.98509  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592452  Sterimol/B1: 2.36438  Sterimol/B2: 2.78734  Sterimol/B3: 3.36009
  Sterimol/B4: 8.7456  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 523.745  Positive charged surface: 408.008  Negative charged surface: 115.737  Volume: 256.375
  Hydrophobic surface: 430.673  Hydrophilic surface: 93.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.