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MAYBRIDGE-ZINC04287785

 MMsINC code: MMs02162968
Type: Neutral
Formula: C6H3Br2NO2
SMILES:   Brc1ncc(Br)cc1C(O)=O
InChI:   InChI=1/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.903 g/mol  logS: -2.58818  SlogP: 2.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.95675e-07  Sterimol/B1: 2.16643  Sterimol/B2: 2.16688  Sterimol/B3: 3.4032
  Sterimol/B4: 6.07549  Sterimol/L: 9.85441 
 
 Surface and Volume Properties
  Accessible surface: 351.753  Positive charged surface: 117.411  Negative charged surface: 234.342  Volume: 163.5
  Hydrophobic surface: 251.486  Hydrophilic surface: 100.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02162969
MAYBRIDGE-ZINC04287785