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NCID-ZINC04715455

 MMsINC code: MMs02396515
Type: Tautomer
Formula: C18H17BrO6
SMILES:   Brc1c(O)c(C(=O)CC(=O)c2ccc(OC)cc2)c(OC)cc1OC
InChI:   InChI=1/C18H17BrO6/c1-23-11-6-4-10(5-7-11)12(20)8-13(21)16-14(24-2)9-15(25-3)17(19)18(16)22/h4-7,9,22H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.232 g/mol  logS: -4.55054  SlogP: 3.6362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770466  Sterimol/B1: 2.38151  Sterimol/B2: 2.4201  Sterimol/B3: 4.6774
  Sterimol/B4: 6.61044  Sterimol/L: 18.8535 
 
 Surface and Volume Properties
  Accessible surface: 614.765  Positive charged surface: 402.624  Negative charged surface: 212.142  Volume: 335.375
  Hydrophobic surface: 521.829  Hydrophilic surface: 92.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02396512
NCID-ZINC04715455