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CHEMDIV-ZINC05185022

MMsINC code: MMs00994584

Type: Neutral
Formula: C17H12BrNO4
SMILES:   Brc1cc(C(=O)NC2=Cc3c(OC2=O)cccc3)c(OC)cc1
InChI:   InChI=1/C17H12BrNO4/c1-22-15-7-6-11(18)9-12(15)16(20)19-13-8-10-4-2-3-5-14(10)23-17(13)21/h2-9H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.19 g/mol  logS: -5.91779  SlogP: 3.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374785  Sterimol/B1: 2.35843  Sterimol/B2: 2.49585  Sterimol/B3: 4.75612
  Sterimol/B4: 8.81903  Sterimol/L: 16.2269 
 
 Surface and Volume Properties
  Accessible surface: 570.448  Positive charged surface: 283.983  Negative charged surface: 286.464  Volume: 299.625
  Hydrophobic surface: 476.695  Hydrophilic surface: 93.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.