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PUBCHEM-ZINC05134775

 MMsINC code: MMs03209742
Type: Neutral
Formula: C12H21NO
SMILES:   OC1C2C(C3C(CCC3)C1N)CCC2
InChI:   InChI=1/C12H21NO/c13-11-9-5-1-3-7(9)8-4-2-6-10(8)12(11)14/h7-12,14H,1-6,13H2/t7-,8+,9+,10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=92.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.29562  SlogP: 1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211013  Sterimol/B1: 2.38781  Sterimol/B2: 3.0879  Sterimol/B3: 3.21532
  Sterimol/B4: 6.25458  Sterimol/L: 10.0676 
 
 Surface and Volume Properties
  Accessible surface: 390.264  Positive charged surface: 323.913  Negative charged surface: 66.3508  Volume: 206.375
  Hydrophobic surface: 316.29  Hydrophilic surface: 73.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03209743
PUBCHEM-ZINC05134775