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PUBCHEM-ZINC05662522

 MMsINC code: MMs03339367
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC1CCCCC1C)C1CC1C
InChI:   InChI=1/C12H21NO/c1-8-5-3-4-6-11(8)13-12(14)10-7-9(10)2/h8-11H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.2601  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116571  Sterimol/B1: 2.16625  Sterimol/B2: 3.16113  Sterimol/B3: 4.04959
  Sterimol/B4: 6.71629  Sterimol/L: 12.6002 
 
 Surface and Volume Properties
  Accessible surface: 434.418  Positive charged surface: 328.767  Negative charged surface: 105.651  Volume: 218.5
  Hydrophobic surface: 370.827  Hydrophilic surface: 63.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.