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PUBCHEM-ZINC05458011

 MMsINC code: MMs03275598
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(NC1CC1)CCCC
InChI:   InChI=1/C8H15NO/c1-2-3-4-8(10)9-7-5-6-7/h7H,2-6H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.57592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.55506  SlogP: 1.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517898  Sterimol/B1: 2.75516  Sterimol/B2: 2.83586  Sterimol/B3: 2.96437
  Sterimol/B4: 3.12473  Sterimol/L: 13.2137 
 
 Surface and Volume Properties
  Accessible surface: 379.326  Positive charged surface: 276.391  Negative charged surface: 102.935  Volume: 160.875
  Hydrophobic surface: 264.241  Hydrophilic surface: 115.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.