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ACROSORGANICS-ZINC00020240

 MMsINC code: MMs00002782
Type: Ionized
Formula: C16H22NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -3.50757  SlogP: 1.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277193  Sterimol/B1: 2.38935  Sterimol/B2: 3.7392  Sterimol/B3: 4.29387
  Sterimol/B4: 5.78538  Sterimol/L: 16.5176 
 
 Surface and Volume Properties
  Accessible surface: 538.772  Positive charged surface: 357.748  Negative charged surface: 170.181  Volume: 276.875
  Hydrophobic surface: 449.582  Hydrophilic surface: 89.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00002781
ACROSORGANICS-ZINC00020240