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PUBCHEM-ZINC00641920

 MMsINC code: MMs02718594
Type: Neutral
Formula: C32H30N2O6
SMILES:   O(C)c1cc(OC)ccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)c1ccc(OCC(=
O)N)cc1
InChI:   InChI=1/C32H30N2O6/c1-37-22-15-16-27(29(17-22)38-2)31(20-11-13-21(14-12-20)39-19-30(33)35)34-32(36)40-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-17,28,31H,18-19H2,1-2H3,(H2,33,35)(H,34,36)/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.6 g/mol  logS: -8.05814  SlogP: 5.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175306  Sterimol/B1: 2.50012  Sterimol/B2: 3.37052  Sterimol/B3: 8.02809
  Sterimol/B4: 11.7705  Sterimol/L: 21.2545 
 
 Surface and Volume Properties
  Accessible surface: 885.349  Positive charged surface: 571.963  Negative charged surface: 303.233  Volume: 511
  Hydrophobic surface: 712.385  Hydrophilic surface: 172.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.