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PUBCHEM-ZINC05317418

 MMsINC code: MMs03238707
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1CC)CC(C)C
InChI:   InChI=1/C12H23NO/c1-4-11-7-5-6-8-13(11)12(14)9-10(2)3/h10-11H,4-9H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.17982  SlogP: 2.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110811  Sterimol/B1: 2.52114  Sterimol/B2: 2.79054  Sterimol/B3: 3.66582
  Sterimol/B4: 7.56073  Sterimol/L: 11.9543 
 
 Surface and Volume Properties
  Accessible surface: 439.21  Positive charged surface: 342.393  Negative charged surface: 96.8163  Volume: 223.375
  Hydrophobic surface: 363.047  Hydrophilic surface: 76.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.