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ASINEX-ZINC00828236

 MMsINC code: MMs00184289
Type: Neutral
Formula: C19H13BrClNO4
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)c1c(noc1C)-c1ccccc1Cl
InChI:   InChI=1/C19H13BrClNO4/c1-11-17(18(22-26-11)14-4-2-3-5-15(14)21)19(24)25-10-16(23)12-6-8-13(20)9-7-12/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.673 g/mol  logS: -7.04546  SlogP: 5.10562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105894  Sterimol/B1: 2.24233  Sterimol/B2: 3.70727  Sterimol/B3: 4.47925
  Sterimol/B4: 10.3077  Sterimol/L: 16.8498 
 
 Surface and Volume Properties
  Accessible surface: 644.761  Positive charged surface: 248.031  Negative charged surface: 396.73  Volume: 345
  Hydrophobic surface: 561.044  Hydrophilic surface: 83.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.