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PUBCHEM-ZINC06904121

 MMsINC code: MMs03894855
Type: Neutral
Formula: C29H28F2N2O6
SMILES:   Fc1ccc(N(C(C(=O)NCC2OCCC2)c2ccc(cc2)C(OC)=O)C(=O)COc2ccc(F)c
c2)cc1
InChI:   InChI=1/C29H28F2N2O6/c1-37-29(36)20-6-4-19(5-7-20)27(28(35)32-17-25-3-2-16-38-25)33(23-12-8-21(30)9-13-23)26(34)18-39-24-14-10-22(31)11-15-24/h4-15,25,27H,2-3,16-18H2,1H3,(H,32,35)/t25-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.547 g/mol  logS: -6.93288  SlogP: 4.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792467  Sterimol/B1: 2.22097  Sterimol/B2: 3.24411  Sterimol/B3: 5.16933
  Sterimol/B4: 13.9334  Sterimol/L: 18.6158 
 
 Surface and Volume Properties
  Accessible surface: 840.901  Positive charged surface: 538.592  Negative charged surface: 302.308  Volume: 486.75
  Hydrophobic surface: 737.075  Hydrophilic surface: 103.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.