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PUBCHEM-ZINC05501038

 MMsINC code: MMs03288581
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(N)C(CC)(C)C
InChI:   InChI=1/C6H13NO/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.99699  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343606  Sterimol/B1: 3.09237  Sterimol/B2: 3.62339  Sterimol/B3: 3.62487
  Sterimol/B4: 3.72209  Sterimol/L: 9.4312 
 
 Surface and Volume Properties
  Accessible surface: 292.345  Positive charged surface: 197.207  Negative charged surface: 95.138  Volume: 127.875
  Hydrophobic surface: 150.822  Hydrophilic surface: 141.523
 
 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.