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NCID-ZINC01760925

 MMsINC code: MMs02367217
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C1NCCCCCCC1
InChI:   InChI=1/C9H17NO2/c11-9(12)8-6-4-2-1-3-5-7-10-8/h8,10H,1-7H2,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=393.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.33968  SlogP: 1.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.584039  Sterimol/B1: 2.24651  Sterimol/B2: 3.07945  Sterimol/B3: 4.31251
  Sterimol/B4: 6.16504  Sterimol/L: 8.39796 
 
 Surface and Volume Properties
  Accessible surface: 337.081  Positive charged surface: 279.392  Negative charged surface: 57.6884  Volume: 169.125
  Hydrophobic surface: 252.279  Hydrophilic surface: 84.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.