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PUBCHEM-ZINC02558010

 MMsINC code: MMs02900687
Type: Ionized
Formula: C9H8BrO2-
SMILES:   BrC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.065 g/mol  logS: -2.76973  SlogP: 1.16237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912766  Sterimol/B1: 3.19388  Sterimol/B2: 3.60178  Sterimol/B3: 3.81076
  Sterimol/B4: 3.92443  Sterimol/L: 11.5745 
 
 Surface and Volume Properties
  Accessible surface: 369.921  Positive charged surface: 146.047  Negative charged surface: 223.874  Volume: 178.125
  Hydrophobic surface: 212.409  Hydrophilic surface: 157.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02900686
PUBCHEM-ZINC02558010