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PUBCHEM-ZINC05352710

 MMsINC code: MMs03245918
Type: Neutral
Formula: C12H21NO
SMILES:   O=C1CC2N(C(C1)CCC2)C(C)(C)C
InChI:   InChI=1/C12H21NO/c1-12(2,3)13-9-5-4-6-10(13)8-11(14)7-9/h9-10H,4-8H2,1-3H3/t9-,10+

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Potential Energy
Epot(MMFF94)=189.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -1.46824  SlogP: 2.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450397  Sterimol/B1: 2.82797  Sterimol/B2: 3.2158  Sterimol/B3: 4.03887
  Sterimol/B4: 4.95347  Sterimol/L: 10.4116 
 
 Surface and Volume Properties
  Accessible surface: 375.396  Positive charged surface: 259.757  Negative charged surface: 115.639  Volume: 201.375
  Hydrophobic surface: 292.367  Hydrophilic surface: 83.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03245919
PUBCHEM-ZINC05352710