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PUBCHEM-ZINC00355213

 MMsINC code: MMs02661611
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC1CCCCC1C)C1CCC1
InChI:   InChI=1/C12H21NO/c1-9-5-2-3-8-11(9)13-12(14)10-6-4-7-10/h9-11H,2-8H2,1H3,(H,13,14)/t9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=21.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.2601  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885017  Sterimol/B1: 2.31126  Sterimol/B2: 3.12549  Sterimol/B3: 3.35494
  Sterimol/B4: 6.39864  Sterimol/L: 12.9503 
 
 Surface and Volume Properties
  Accessible surface: 426.029  Positive charged surface: 202.369  Negative charged surface: 60.7833  Volume: 216.875
  Hydrophobic surface: 378.218  Hydrophilic surface: 47.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.