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ACROSORGANICS-ZINC01665000

 MMsINC code: MMs00010380
Type: Tautomer
Formula: C5H11N
SMILES:   N(CC=C)(C)C
InChI:   InChI=1/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3

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Potential Energy
Epot(MMFF94)=14.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: 0.01534  SlogP: 0.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107085  Sterimol/B1: 2.14763  Sterimol/B2: 2.31944  Sterimol/B3: 3.06709
  Sterimol/B4: 4.78981  Sterimol/L: 9.2599 
 
 Surface and Volume Properties
  Accessible surface: 279.521  Positive charged surface: 223.039  Negative charged surface: 56.4818  Volume: 112.25
  Hydrophobic surface: 217.518  Hydrophilic surface: 62.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00010379
ACROSORGANICS-ZINC01665000