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CHEMBRIDGE-ZINC02986299

 MMsINC code: MMs00746223
Type: Neutral
Formula: C20H18ClFO3
SMILES:   Clc1cc(F)ccc1COc1ccc2c(OC(=O)C=C2CCC)c1C
InChI:   InChI=1/C20H18ClFO3/c1-3-4-13-9-19(23)25-20-12(2)18(8-7-16(13)20)24-11-14-5-6-15(22)10-17(14)21/h5-10H,3-4,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.812 g/mol  logS: -7.13986  SlogP: 5.73542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019638  Sterimol/B1: 2.44515  Sterimol/B2: 2.8911  Sterimol/B3: 3.25362
  Sterimol/B4: 8.3774  Sterimol/L: 17.6193 
 
 Surface and Volume Properties
  Accessible surface: 594.031  Positive charged surface: 306.586  Negative charged surface: 287.444  Volume: 328.625
  Hydrophobic surface: 507.39  Hydrophilic surface: 86.641
 
 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.