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PUBCHEM-ZINC05282886

 MMsINC code: MMs03231395
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1CCCCCC1C(=O)N
InChI:   InChI=1/C8H13NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h6H,1-5H2,(H2,9,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.42167  SlogP: 0.6211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163719  Sterimol/B1: 3.00183  Sterimol/B2: 3.32657  Sterimol/B3: 3.55868
  Sterimol/B4: 4.29486  Sterimol/L: 10.109 
 
 Surface and Volume Properties
  Accessible surface: 329.276  Positive charged surface: 226.866  Negative charged surface: 102.411  Volume: 151.75
  Hydrophobic surface: 206.374  Hydrophilic surface: 122.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.