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CHEMBRIDGE-ZINC01902477

 MMsINC code: MMs00699689
Type: Neutral
Formula: C20H18BrFO5
SMILES:   Brc1cc2oc(C)c(c2cc1OCc1ccc(F)cc1)C(OCCOC)=O
InChI:   InChI=1/C20H18BrFO5/c1-12-19(20(23)25-8-7-24-2)15-9-18(16(21)10-17(15)27-12)26-11-13-3-5-14(22)6-4-13/h3-6,9-10H,7-8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.261 g/mol  logS: -6.87162  SlogP: 5.29142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770334  Sterimol/B1: 3.27653  Sterimol/B2: 3.72846  Sterimol/B3: 4.40129
  Sterimol/B4: 8.60842  Sterimol/L: 17.4757 
 
 Surface and Volume Properties
  Accessible surface: 698.636  Positive charged surface: 384.511  Negative charged surface: 308.589  Volume: 359.5
  Hydrophobic surface: 644.791  Hydrophilic surface: 53.845
 
 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.