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PUBCHEM-ZINC05932944

 MMsINC code: MMs03450891
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1N(CCCCC1CC)C
InChI:   InChI=1/C9H17NO/c1-3-8-6-4-5-7-10(2)9(8)11/h8H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.01018  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301968  Sterimol/B1: 2.67165  Sterimol/B2: 2.69228  Sterimol/B3: 4.20211
  Sterimol/B4: 5.23618  Sterimol/L: 9.86418 
 
 Surface and Volume Properties
  Accessible surface: 350.291  Positive charged surface: 273.397  Negative charged surface: 76.8948  Volume: 167.75
  Hydrophobic surface: 295.857  Hydrophilic surface: 54.434
 
 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.