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SIAL-ZINC02173105

 MMsINC code: MMs03914175
Type: Neutral
Formula: C10H9BrO2
SMILES:   BrC/C(=C\c1ccccc1)/C(O)=O
InChI:   InChI=1/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.084 g/mol  logS: -2.96322  SlogP: 2.5495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505425  Sterimol/B1: 2.88367  Sterimol/B2: 2.94968  Sterimol/B3: 4.25858
  Sterimol/B4: 4.42847  Sterimol/L: 12.1161 
 
 Surface and Volume Properties
  Accessible surface: 388.65  Positive charged surface: 177.114  Negative charged surface: 211.536  Volume: 190
  Hydrophobic surface: 214.154  Hydrophilic surface: 174.496
 
 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


MMs03914176
SIAL-ZINC02173105