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PUBCHEM-ZINC05533413

 MMsINC code: MMs03300593
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CCCCC1C)C
InChI:   InChI=1/C8H15NO/c1-7-5-3-4-6-9(7)8(2)10/h7H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.74584  SlogP: 1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178509  Sterimol/B1: 2.17614  Sterimol/B2: 2.96156  Sterimol/B3: 3.09675
  Sterimol/B4: 6.7071  Sterimol/L: 9.75855 
 
 Surface and Volume Properties
  Accessible surface: 329.744  Positive charged surface: 250.52  Negative charged surface: 79.2241  Volume: 153
  Hydrophobic surface: 285.451  Hydrophilic surface: 44.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.