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PUBCHEM-ZINC05117231

 MMsINC code: MMs03204821
Type: Ionized
Formula: C16H10BrO4-
SMILES:   Brc1ccc(cc1)-c1ccc(cc1)C(=O)\C=C(\O)/C(=O)[O-]
InChI:   InChI=1/C16H11BrO4/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(18)9-15(19)16(20)21/h1-9,19H,(H,20,21)/p-1/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.156 g/mol  logS: -5.64275  SlogP: 2.4906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954073  Sterimol/B1: 2.76907  Sterimol/B2: 2.98826  Sterimol/B3: 4.54123
  Sterimol/B4: 4.94376  Sterimol/L: 16.5392 
 
 Surface and Volume Properties
  Accessible surface: 520.336  Positive charged surface: 199.327  Negative charged surface: 315.111  Volume: 276
  Hydrophobic surface: 367.393  Hydrophilic surface: 152.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03204818
PUBCHEM-ZINC05117231