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PUBCHEM-ZINC05917339

 MMsINC code: MMs03442974
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCCC1)C(CC)CC
InChI:   InChI=1/C12H23NO/c1-3-11(4-2)12(14)13-9-7-5-6-8-10-13/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206062  Sterimol/B1: 2.3852  Sterimol/B2: 3.656  Sterimol/B3: 4.12469
  Sterimol/B4: 6.17872  Sterimol/L: 11.1921 
 
 Surface and Volume Properties
  Accessible surface: 416.896  Positive charged surface: 314.018  Negative charged surface: 102.878  Volume: 220.75
  Hydrophobic surface: 355.652  Hydrophilic surface: 61.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.