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ACROSORGANICS-ZINC00164560

 MMsINC code: MMs00006198
Type: Neutral
Formula: C9H7BrO2
SMILES:   Brc1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.057 g/mol  logS: -2.95049  SlogP: 2.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14856e-07  Sterimol/B1: 2.16351  Sterimol/B2: 2.16849  Sterimol/B3: 2.52542
  Sterimol/B4: 5.20092  Sterimol/L: 13.624 
 
 Surface and Volume Properties
  Accessible surface: 379.701  Positive charged surface: 143.917  Negative charged surface: 235.784  Volume: 173.875
  Hydrophobic surface: 278.383  Hydrophilic surface: 101.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00006199
ACROSORGANICS-ZINC00164560