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PUBCHEM-ZINC05376120

 MMsINC code: MMs03250412
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1C(CCCC1C)C)C(C)(C)C
InChI:   InChI=1/C12H23NO/c1-9-7-6-8-10(2)13(9)11(14)12(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.67836  SlogP: 2.822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27718  Sterimol/B1: 2.2745  Sterimol/B2: 2.56411  Sterimol/B3: 5.20222
  Sterimol/B4: 6.43154  Sterimol/L: 10.7019 
 
 Surface and Volume Properties
  Accessible surface: 401.544  Positive charged surface: 290.553  Negative charged surface: 110.991  Volume: 218.875
  Hydrophobic surface: 310.234  Hydrophilic surface: 91.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.