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CHEMDIV-ZINC01092781

 MMsINC code: MMs00862586
Type: Neutral
Formula: C19H12BrNO6
SMILES:   Brc1cc(c2c3c1noc3-c1c(cccc1)C2=O)C(C(OC)=O)C(OC)=O
InChI:   InChI=1/C19H12BrNO6/c1-25-18(23)13(19(24)26-2)10-7-11(20)15-14-12(10)16(22)8-5-3-4-6-9(8)17(14)27-21-15/h3-7,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.21 g/mol  logS: -6.51672  SlogP: 3.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173318  Sterimol/B1: 2.38146  Sterimol/B2: 4.02516  Sterimol/B3: 7.60041
  Sterimol/B4: 7.81658  Sterimol/L: 14.7694 
 
 Surface and Volume Properties
  Accessible surface: 599.508  Positive charged surface: 333.427  Negative charged surface: 260.387  Volume: 330.125
  Hydrophobic surface: 482.271  Hydrophilic surface: 117.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.