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PUBCHEM-ZINC06069218

 MMsINC code: MMs03522128
Type: Neutral
Formula: C20H17FO3
SMILES:   Fc1c2c(c3c(cc2)c(c2c(C(O)C(O)C=C2)c3C)CO)ccc1
InChI:   InChI=1/C20H17FO3/c1-10-18-12-3-2-4-16(21)11(12)5-6-13(18)15(9-22)14-7-8-17(23)20(24)19(10)14/h2-8,17,20,22-24H,9H2,1H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.351 g/mol  logS: -5.87726  SlogP: 3.71582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680263  Sterimol/B1: 2.06813  Sterimol/B2: 2.92371  Sterimol/B3: 4.35528
  Sterimol/B4: 8.39565  Sterimol/L: 14.2657 
 
 Surface and Volume Properties
  Accessible surface: 516.151  Positive charged surface: 302.046  Negative charged surface: 196.058  Volume: 297
  Hydrophobic surface: 362.094  Hydrophilic surface: 154.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.