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PUBCHEM-ZINC05134775

 MMsINC code: MMs03209743
Type: Ionized
Formula: C12H22NO+
SMILES:   OC1C2C(C3C(CCC3)C1[NH3+])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/p+1/t7-,8+,9+,10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -2.27123  SlogP: 0.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182163  Sterimol/B1: 2.5643  Sterimol/B2: 2.97188  Sterimol/B3: 3.07928
  Sterimol/B4: 6.09886  Sterimol/L: 10.2159 
 
 Surface and Volume Properties
  Accessible surface: 395.223  Positive charged surface: 341.081  Negative charged surface: 54.1426  Volume: 210.125
  Hydrophobic surface: 313.895  Hydrophilic surface: 81.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03209742
PUBCHEM-ZINC05134775