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PUBCHEM-ZINC05459350

 MMsINC code: MMs03276048
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(NC1CCCCCCC1)CCCCC
InChI:   InChI=1/C14H27NO/c1-2-3-7-12-14(16)15-13-10-8-5-4-6-9-11-13/h13H,2-12H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -4.01948  SlogP: 3.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724401  Sterimol/B1: 3.7492  Sterimol/B2: 3.97568  Sterimol/B3: 4.03801
  Sterimol/B4: 4.09274  Sterimol/L: 15.7993 
 
 Surface and Volume Properties
  Accessible surface: 496.274  Positive charged surface: 387.401  Negative charged surface: 108.873  Volume: 256
  Hydrophobic surface: 438.809  Hydrophilic surface: 57.465
 
 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.