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CHEMDIV-ZINC04877916

 MMsINC code: MMs00959744
Type: Neutral
Formula: C21H19FN2O6
SMILES:   Fc1ccc(N2C(=O)C3C(C(NC3c3ccc(OC)cc3OC)C(O)=O)C2=O)cc1
InChI:   InChI=1/C21H19FN2O6/c1-29-12-7-8-13(14(9-12)30-2)17-15-16(18(23-17)21(27)28)20(26)24(19(15)25)11-5-3-10(22)4-6-11/h3-9,15-18,23H,1-2H3,(H,27,28)/t15-,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.389 g/mol  logS: -3.60535  SlogP: 1.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214767  Sterimol/B1: 2.21412  Sterimol/B2: 4.52282  Sterimol/B3: 6.88122
  Sterimol/B4: 7.7536  Sterimol/L: 15.6681 
 
 Surface and Volume Properties
  Accessible surface: 615.536  Positive charged surface: 393.171  Negative charged surface: 222.365  Volume: 357.75
  Hydrophobic surface: 462.16  Hydrophilic surface: 153.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00959745
CHEMDIV-ZINC04877916