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CHEMDIV-ZINC04800002

 MMsINC code: MMs00957795
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N1CCCc2c1cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C28H28N2O4/c1-33-22-13-9-20(10-14-22)27-24(18-26(31)30(27)21-11-15-23(34-2)16-12-21)28(32)29-17-5-7-19-6-3-4-8-25(19)29/h3-4,6,8-16,24,27H,5,7,17-18H2,1-2H3/t24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -5.41296  SlogP: 4.87287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134069  Sterimol/B1: 2.50447  Sterimol/B2: 3.46947  Sterimol/B3: 6.61859
  Sterimol/B4: 9.98087  Sterimol/L: 19.1377 
 
 Surface and Volume Properties
  Accessible surface: 728.314  Positive charged surface: 502.468  Negative charged surface: 225.846  Volume: 439.375
  Hydrophobic surface: 663.928  Hydrophilic surface: 64.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.