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ACROSORGANICS-ZINC02166834

 MMsINC code: MMs00013017
Type: Tautomer
Formula: C6H15N
SMILES:   NC(C(C)(C)C)C
InChI:   InChI=1/C6H15N/c1-5(7)6(2,3)4/h5H,7H2,1-4H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -0.54163  SlogP: 1.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496708  Sterimol/B1: 2.78248  Sterimol/B2: 3.14795  Sterimol/B3: 3.51334
  Sterimol/B4: 4.40271  Sterimol/L: 8.26078 
 
 Surface and Volume Properties
  Accessible surface: 289.276  Positive charged surface: 208.403  Negative charged surface: 80.8728  Volume: 127.625
  Hydrophobic surface: 170.951  Hydrophilic surface: 118.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00013016
ACROSORGANICS-ZINC02166834