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AURORAFEINCHEMIE-ZINC02507203

 MMsINC code: MMs00453684
Type: Ionized
Formula: C8H5BrNO2-
SMILES:   Brc1cc(cnc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C8H6BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h1-5H,(H,11,12)/p-1/b2-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.037 g/mol  logS: -1.9528  SlogP: 0.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131016  Sterimol/B1: 2.38971  Sterimol/B2: 2.44874  Sterimol/B3: 3.06479
  Sterimol/B4: 4.58422  Sterimol/L: 12.4213 
 
 Surface and Volume Properties
  Accessible surface: 368.432  Positive charged surface: 146.694  Negative charged surface: 221.738  Volume: 168
  Hydrophobic surface: 239.135  Hydrophilic surface: 129.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00453683
AURORAFEINCHEMIE-ZINC02507203