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CHEMSTAR-ZINC04015584

 MMsINC code: MMs01086962
Type: Neutral
Formula: C25H32N2O6
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NCC(OCC)=O
InChI:   InChI=1/C25H32N2O6/c1-5-31-22(28)16-26-23(29)21(27-24(30)33-25(2,3)4)15-18-11-13-20(14-12-18)32-17-19-9-7-6-8-10-19/h6-14,21H,5,15-17H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.539 g/mol  logS: -5.37716  SlogP: 3.64707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368141  Sterimol/B1: 2.52736  Sterimol/B2: 3.37912  Sterimol/B3: 4.00133
  Sterimol/B4: 12.6455  Sterimol/L: 22.9208 
 
 Surface and Volume Properties
  Accessible surface: 816.021  Positive charged surface: 531.542  Negative charged surface: 284.478  Volume: 452.75
  Hydrophobic surface: 623.051  Hydrophilic surface: 192.97
 
 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: 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.