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PUBCHEM-ZINC06039655

 MMsINC code: MMs03508489
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CCCCCCC1)CCCC
InChI:   InChI=1/C13H25NO/c1-2-3-11-13(15)14-12-9-7-5-4-6-8-10-12/h12H,2-11H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.50426  SlogP: 3.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949299  Sterimol/B1: 3.43385  Sterimol/B2: 3.57557  Sterimol/B3: 4.13984
  Sterimol/B4: 4.69361  Sterimol/L: 14.6813 
 
 Surface and Volume Properties
  Accessible surface: 465.96  Positive charged surface: 365.736  Negative charged surface: 100.224  Volume: 237.25
  Hydrophobic surface: 408.586  Hydrophilic surface: 57.374
 
 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.