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CHEMDIV-ZINC05340832

 MMsINC code: MMs00995743
Type: Neutral
Formula: C22H17BrO3
SMILES:   Brc1ccc(cc1)-c1c2c(oc1)c1C3=C(CCCC3)C(Oc1cc2C)=O
InChI:   InChI=1/C22H17BrO3/c1-12-10-18-20(15-4-2-3-5-16(15)22(24)26-18)21-19(12)17(11-25-21)13-6-8-14(23)9-7-13/h6-11H,2-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.279 g/mol  logS: -9.48277  SlogP: 6.41732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368258  Sterimol/B1: 2.76476  Sterimol/B2: 2.87847  Sterimol/B3: 3.42407
  Sterimol/B4: 6.71602  Sterimol/L: 18.0721 
 
 Surface and Volume Properties
  Accessible surface: 586.277  Positive charged surface: 300.334  Negative charged surface: 280.929  Volume: 344.125
  Hydrophobic surface: 528.434  Hydrophilic surface: 57.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.