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ENAMINE-ZINC03267512

 MMsINC code: MMs01340380
Type: Neutral
Formula: C31H28N2O5
SMILES:   O(C)c1ccc(cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)c1cccc
c1)C
InChI:   InChI=1/C31H28N2O5/c1-21-13-18-27(37-2)26(19-21)33-31(36)29(24-11-7-4-8-12-24)38-28(34)20-32-30(35)25-16-14-23(15-17-25)22-9-5-3-6-10-22/h3-19,29H,20H2,1-2H3,(H,32,35)(H,33,36)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.574 g/mol  logS: -8.65419  SlogP: 5.41912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734867  Sterimol/B1: 2.11672  Sterimol/B2: 4.13998  Sterimol/B3: 7.60971
  Sterimol/B4: 8.62928  Sterimol/L: 24.431 
 
 Surface and Volume Properties
  Accessible surface: 878.435  Positive charged surface: 511.712  Negative charged surface: 355.967  Volume: 491.875
  Hydrophobic surface: 764.564  Hydrophilic surface: 113.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.