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CHEMBRIDGE-ZINC01770870

MMsINC code: MMs00696003

Type: Neutral
Formula: C22H12BrClO4
SMILES:   Brc1ccc(cc1)C(Oc1cc2OC=C(c3ccccc3Cl)C(=O)c2cc1)=O
InChI:   InChI=1/C22H12BrClO4/c23-14-7-5-13(6-8-14)22(26)28-15-9-10-17-20(11-15)27-12-18(21(17)25)16-3-1-2-4-19(16)24/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.691 g/mol  logS: -8.19802  SlogP: 5.9379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451712  Sterimol/B1: 2.57175  Sterimol/B2: 3.1605  Sterimol/B3: 5.09094
  Sterimol/B4: 5.70238  Sterimol/L: 21.9627 
 
 Surface and Volume Properties
  Accessible surface: 657.317  Positive charged surface: 263.587  Negative charged surface: 393.73  Volume: 363.375
  Hydrophobic surface: 597.92  Hydrophilic surface: 59.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.