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PUBCHEM-ZINC05963577

 MMsINC code: MMs03463955
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1N(C)C(CC1)(C)C
InChI:   InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.54407  SlogP: 1.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464241  Sterimol/B1: 2.17847  Sterimol/B2: 2.693  Sterimol/B3: 4.85833
  Sterimol/B4: 5.77159  Sterimol/L: 8.01238 
 
 Surface and Volume Properties
  Accessible surface: 310.412  Positive charged surface: 225.07  Negative charged surface: 85.3421  Volume: 140.625
  Hydrophobic surface: 232.879  Hydrophilic surface: 77.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.