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PUBCHEM-ZINC02173106

 MMsINC code: MMs02880965
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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Potential Energy
Epot(MMFF94)=46.4598 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: 0.0995052  Sterimol/B1: 2.90272  Sterimol/B2: 3.58709  Sterimol/B3: 3.94913
  Sterimol/B4: 4.21721  Sterimol/L: 11.6718 
 
 Surface and Volume Properties
  Accessible surface: 393.273  Positive charged surface: 193.485  Negative charged surface: 199.788  Volume: 191.625
  Hydrophobic surface: 230.067  Hydrophilic surface: 163.206
 
 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


MMs02880966
PUBCHEM-ZINC02173106