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NCID-ZINC01679250

 MMsINC code: MMs02313868
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CNCCCCCC
InChI:   InChI=1/C8H17NO2/c1-2-3-4-5-6-9-7-8(10)11/h9H,2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.42796  SlogP: 1.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319982  Sterimol/B1: 2.44696  Sterimol/B2: 2.47918  Sterimol/B3: 2.98759
  Sterimol/B4: 3.06401  Sterimol/L: 15.5323 
 
 Surface and Volume Properties
  Accessible surface: 407.057  Positive charged surface: 311.419  Negative charged surface: 95.638  Volume: 174.875
  Hydrophobic surface: 264.974  Hydrophilic surface: 142.083
 
 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.