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PUBCHEM-ZINC05839970

 MMsINC code: MMs03410189
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3863 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: 0.19095  Sterimol/B1: 2.41076  Sterimol/B2: 2.61954  Sterimol/B3: 3.13686
  Sterimol/B4: 5.19201  Sterimol/L: 8.80037 
 
 Surface and Volume Properties
  Accessible surface: 287.892  Positive charged surface: 214.851  Negative charged surface: 73.0415  Volume: 118.625
  Hydrophobic surface: 188.893  Hydrophilic surface: 98.999
 
 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


MMs03410190
PUBCHEM-ZINC05839970