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PUBCHEM-ZINC05416844

 MMsINC code: MMs03262370
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCCCC1)CC
InChI:   InChI=1/C9H17NO/c1-2-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.82217  SlogP: 1.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182592  Sterimol/B1: 2.68033  Sterimol/B2: 3.71287  Sterimol/B3: 3.79797
  Sterimol/B4: 4.40743  Sterimol/L: 10.6308 
 
 Surface and Volume Properties
  Accessible surface: 355.915  Positive charged surface: 278.543  Negative charged surface: 77.3723  Volume: 173.25
  Hydrophobic surface: 310.157  Hydrophilic surface: 45.758
 
 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.