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ACROSORGANICS-ZINC01684569

 MMsINC code: MMs00010883
Type: Tautomer
Formula: C5H12ClN
SMILES:   ClC(CN(C)C)C
InChI:   InChI=1/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3/t5-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=21.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.611 g/mol  logS: -0.58092  SlogP: 1.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155183  Sterimol/B1: 2.57343  Sterimol/B2: 3.19835  Sterimol/B3: 3.69314
  Sterimol/B4: 4.42058  Sterimol/L: 9.56602 
 
 Surface and Volume Properties
  Accessible surface: 309.409  Positive charged surface: 229.349  Negative charged surface: 80.0594  Volume: 128.5
  Hydrophobic surface: 229.098  Hydrophilic surface: 80.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00010882
ACROSORGANICS-ZINC01684569