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PUBCHEM-ZINC06442547

 MMsINC code: MMs03732502
Type: Neutral
Formula: C3H5BrClNO
SMILES:   BrNC(=O)C(Cl)C
InChI:   InChI=1/C3H5BrClNO/c1-2(5)3(7)6-4/h2H,1H3,(H,6,7)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.436 g/mol  logS: -2.06105  SlogP: 1.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184386  Sterimol/B1: 2.41998  Sterimol/B2: 2.64593  Sterimol/B3: 3.8122
  Sterimol/B4: 3.98729  Sterimol/L: 9.68895 
 
 Surface and Volume Properties
  Accessible surface: 305.117  Positive charged surface: 194.367  Negative charged surface: 110.75  Volume: 122.5
  Hydrophobic surface: 169.811  Hydrophilic surface: 135.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.