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NCID-ZINC04722147

 MMsINC code: MMs02397440
Type: Neutral
Formula: C6H11NO
SMILES:   O=C1CCCCC1N
InChI:   InChI=1/C6H11NO/c7-5-3-1-2-4-6(5)8/h5H,1-4,7H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.24932  SlogP: 0.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228595  Sterimol/B1: 2.56279  Sterimol/B2: 2.7889  Sterimol/B3: 3.1811
  Sterimol/B4: 4.94777  Sterimol/L: 8.80071 
 
 Surface and Volume Properties
  Accessible surface: 286.331  Positive charged surface: 210.562  Negative charged surface: 75.7686  Volume: 117.75
  Hydrophobic surface: 189.495  Hydrophilic surface: 96.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02397441
NCID-ZINC04722147