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NCID-ZINC01683173

 MMsINC code: MMs02316735
Type: Neutral
Formula: C7H4BrClO3
SMILES:   Brc1cc(C(O)=O)c(O)c(Cl)c1
InChI:   InChI=1/C7H4BrClO3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.463 g/mol  logS: -2.81701  SlogP: 2.5063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00903417  Sterimol/B1: 2.23462  Sterimol/B2: 2.28397  Sterimol/B3: 3.93897
  Sterimol/B4: 5.78848  Sterimol/L: 9.81752 
 
 Surface and Volume Properties
  Accessible surface: 360.064  Positive charged surface: 121.455  Negative charged surface: 238.609  Volume: 165
  Hydrophobic surface: 233.367  Hydrophilic surface: 126.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02316736
NCID-ZINC01683173