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NCID-ZINC01594672

 MMsINC code: MMs02249000
Type: Neutral
Formula: C4H8BrNO
SMILES:   BrC(C(=O)N)(C)C
InChI:   InChI=1/C4H8BrNO/c1-4(2,5)3(6)7/h1-2H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.018 g/mol  logS: -1.61705  SlogP: 1.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292918  Sterimol/B1: 2.08692  Sterimol/B2: 2.55589  Sterimol/B3: 4.80269
  Sterimol/B4: 4.80416  Sterimol/L: 8.14075 
 
 Surface and Volume Properties
  Accessible surface: 286.974  Positive charged surface: 141.122  Negative charged surface: 145.852  Volume: 122.125
  Hydrophobic surface: 89.3717  Hydrophilic surface: 197.6023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.