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NCID-ZINC01649153

 MMsINC code: MMs02289230
Type: Ionized
Formula: C9H7Br2O2-
SMILES:   BrCc1ccc(cc1C(=O)[O-])CBr
InChI:   InChI=1/C9H8Br2O2/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3H,4-5H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.961 g/mol  logS: -3.74891  SlogP: 2.3727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718133  Sterimol/B1: 2.65835  Sterimol/B2: 3.60568  Sterimol/B3: 3.75425
  Sterimol/B4: 6.35129  Sterimol/L: 11.6354 
 
 Surface and Volume Properties
  Accessible surface: 405.32  Positive charged surface: 133.623  Negative charged surface: 271.698  Volume: 204.625
  Hydrophobic surface: 142.029  Hydrophilic surface: 263.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02289229
NCID-ZINC01649153