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CHEMBRIDGE-ZINC04702213

 MMsINC code: MMs00778487
Type: Tautomer
Formula: C23H17FO3
SMILES:   Fc1cc2c(Oc3c(cccc3)C2/C(=C(/O)\C)/C(=O)c2ccccc2)cc1
InChI:   InChI=1/C23H17FO3/c1-14(25)21(23(26)15-7-3-2-4-8-15)22-17-9-5-6-10-19(17)27-20-12-11-16(24)13-18(20)22/h2-13,22,25H,1H3/b21-14+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.384 g/mol  logS: -6.2024  SlogP: 5.7782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.399154  Sterimol/B1: 2.11385  Sterimol/B2: 3.48315  Sterimol/B3: 6.19279
  Sterimol/B4: 9.33471  Sterimol/L: 13.7853 
 
 Surface and Volume Properties
  Accessible surface: 557.511  Positive charged surface: 291.508  Negative charged surface: 266.003  Volume: 334.875
  Hydrophobic surface: 511.834  Hydrophilic surface: 45.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00778483
CHEMBRIDGE-ZINC04702213