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PUBCHEM-ZINC06385308

 MMsINC code: MMs03699534
Type: Neutral
Formula: C13H27NO2
SMILES:   OC(=O)CCCCCCCCCCNCC
InChI:   InChI=1/C13H27NO2/c1-2-14-12-10-8-6-4-3-5-7-9-11-13(15)16/h14H,2-12H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.50949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.364 g/mol  logS: -2.74386  SlogP: 3.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159891  Sterimol/B1: 2.30009  Sterimol/B2: 2.40672  Sterimol/B3: 2.49798
  Sterimol/B4: 3.66078  Sterimol/L: 21.7999 
 
 Surface and Volume Properties
  Accessible surface: 562.046  Positive charged surface: 446.481  Negative charged surface: 115.565  Volume: 261.875
  Hydrophobic surface: 422.07  Hydrophilic surface: 139.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.