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NCID-ZINC01720744

 MMsINC code: MMs02345674
Type: Neutral
Formula: C6H15NO
SMILES:   O(CCCCNC)C
InChI:   InChI=1/C6H15NO/c1-7-5-3-4-6-8-2/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.09634  SlogP: 0.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453902  Sterimol/B1: 2.56854  Sterimol/B2: 2.65236  Sterimol/B3: 2.75496
  Sterimol/B4: 2.80196  Sterimol/L: 13.1456 
 
 Surface and Volume Properties
  Accessible surface: 352.343  Positive charged surface: 327.782  Negative charged surface: 24.5609  Volume: 140.5
  Hydrophobic surface: 317.232  Hydrophilic surface: 35.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02345675
NCID-ZINC01720744