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PUBCHEM-ZINC04098781

 MMsINC code: MMs03091244
Type: Ionized
Formula: C12H22NO2+
SMILES:   OC1CC[NH+]2C(CCC2)C1C(=O)CCC
InChI:   InChI=1/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=14.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.313 g/mol  logS: -0.97667  SlogP: -0.2163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852822  Sterimol/B1: 2.76636  Sterimol/B2: 3.51036  Sterimol/B3: 4.03219
  Sterimol/B4: 5.13446  Sterimol/L: 13.2426 
 
 Surface and Volume Properties
  Accessible surface: 442.843  Positive charged surface: 361.487  Negative charged surface: 81.3558  Volume: 225.5
  Hydrophobic surface: 340.55  Hydrophilic surface: 102.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03091243
PUBCHEM-ZINC04098781