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NCID-ZINC02047904

 MMsINC code: MMs02379913
Type: Neutral
Formula: C12H23NO
SMILES:   O=C1CC(CC(C1)(C)C)(CN(C)C)C
InChI:   InChI=1/C12H23NO/c1-11(2)6-10(14)7-12(3,8-11)9-13(4)5/h6-9H2,1-5H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.44454  SlogP: 2.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204415  Sterimol/B1: 2.51868  Sterimol/B2: 2.73029  Sterimol/B3: 4.5457
  Sterimol/B4: 5.77154  Sterimol/L: 11.8662 
 
 Surface and Volume Properties
  Accessible surface: 411.195  Positive charged surface: 319.589  Negative charged surface: 91.6051  Volume: 221
  Hydrophobic surface: 326.248  Hydrophilic surface: 84.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02379914
NCID-ZINC02047904