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ACROSORGANICS-ZINC01587801

 MMsINC code: MMs00009626
Type: Tautomer
Formula: C5H14N+
SMILES:   [NH3+]C(CC)(C)C
InChI:   InChI=1/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.86014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.44091  SlogP: 0.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481358  Sterimol/B1: 3.03443  Sterimol/B2: 3.21814  Sterimol/B3: 3.47804
  Sterimol/B4: 3.62681  Sterimol/L: 8.57169 
 
 Surface and Volume Properties
  Accessible surface: 281.758  Positive charged surface: 226.001  Negative charged surface: 55.7566  Volume: 115.125
  Hydrophobic surface: 176.568  Hydrophilic surface: 105.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs00009625
ACROSORGANICS-ZINC01587801