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PUBCHEM-ZINC02037751

MMsINC code: MMs02862159

Type: Ionized
Formula: C3H9ClN+
SMILES:   ClCC[NH2+]C
InChI:   InChI=1/C3H8ClN/c1-5-3-2-4/h5H,2-3H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.565 g/mol  logS: -0.09837  SlogP: -0.5816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145157  Sterimol/B1: 2.38728  Sterimol/B2: 2.38903  Sterimol/B3: 2.58801
  Sterimol/B4: 2.79749  Sterimol/L: 9.4335 
 
 Surface and Volume Properties
  Accessible surface: 270.623  Positive charged surface: 198.365  Negative charged surface: 72.2583  Volume: 97
  Hydrophobic surface: 131.98  Hydrophilic surface: 138.643
 
 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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MMs02862158
PUBCHEM-ZINC02037751