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SIAL-ZINC04786779

 MMsINC code: MMs03925183
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1N(CCC1)CCCC
InChI:   InChI=1/C8H15NO/c1-2-3-6-9-7-4-5-8(9)10/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.68598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.93385  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122813  Sterimol/B1: 2.32284  Sterimol/B2: 3.2291  Sterimol/B3: 3.996
  Sterimol/B4: 4.24746  Sterimol/L: 11.6365 
 
 Surface and Volume Properties
  Accessible surface: 356.751  Positive charged surface: 273.224  Negative charged surface: 83.5277  Volume: 158.25
  Hydrophobic surface: 293.945  Hydrophilic surface: 62.806
 
 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.