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AURORAFEINCHEMIE-ZINC02507203

 MMsINC code: MMs00453683
Type: Neutral
Formula: C8H6BrNO2
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)/b2-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.045 g/mol  logS: -1.69235  SlogP: 1.9419  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59877e-07  Sterimol/B1: 2.16593  Sterimol/B2: 2.16607  Sterimol/B3: 2.81206
  Sterimol/B4: 4.57906  Sterimol/L: 13.0177 
 
 Surface and Volume Properties
  Accessible surface: 369.671  Positive charged surface: 166.042  Negative charged surface: 203.629  Volume: 170.125
  Hydrophobic surface: 252.345  Hydrophilic surface: 117.326
 
 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


MMs00453684
AURORAFEINCHEMIE-ZINC02507203