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IBS-ZINC01463977

 MMsINC code: MMs01769592
Type: Neutral
Formula: C20H17BrO3
SMILES:   Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC(C)=C)cc2
InChI:   InChI=1/C20H17BrO3/c1-12(2)11-23-16-8-9-17-18(10-16)24-13(3)19(20(17)22)14-4-6-15(21)7-5-14/h4-10H,1,11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.257 g/mol  logS: -6.21939  SlogP: 5.4103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248483  Sterimol/B1: 2.41812  Sterimol/B2: 2.90281  Sterimol/B3: 3.72179
  Sterimol/B4: 6.52441  Sterimol/L: 20.4977 
 
 Surface and Volume Properties
  Accessible surface: 616.35  Positive charged surface: 301.733  Negative charged surface: 314.617  Volume: 332.125
  Hydrophobic surface: 538.901  Hydrophilic surface: 77.449
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.