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NCID-ZINC01713855

 MMsINC code: MMs02340245
Type: Neutral
Formula: C6H13NO
SMILES:   O=CNCCC(C)C
InChI:   InChI=1/C6H13NO/c1-6(2)3-4-7-5-8/h5-6H,3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.36787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.21881  SlogP: 0.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982987  Sterimol/B1: 2.11387  Sterimol/B2: 2.55712  Sterimol/B3: 3.28312
  Sterimol/B4: 4.65626  Sterimol/L: 10.8918 
 
 Surface and Volume Properties
  Accessible surface: 320.506  Positive charged surface: 241.897  Negative charged surface: 78.6092  Volume: 131.875
  Hydrophobic surface: 189.429  Hydrophilic surface: 131.077
 
 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.