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CHEMSTAR-ZINC04015587

 MMsINC code: MMs01086965
Type: Neutral
Formula: C26H34N2O7
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(OC)
=O
InChI:   InChI=1/C26H34N2O7/c1-17(29)22(24(31)33-5)28-23(30)21(27-25(32)34-16-19-9-7-6-8-10-19)15-18-11-13-20(14-12-18)35-26(2,3)4/h6-14,17,21-22,29H,15-16H2,1-5H3,(H,27,32)(H,28,30)/t17-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.565 g/mol  logS: -5.17462  SlogP: 3.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495172  Sterimol/B1: 3.10104  Sterimol/B2: 3.96376  Sterimol/B3: 7.63702
  Sterimol/B4: 7.7784  Sterimol/L: 19.3747 
 
 Surface and Volume Properties
  Accessible surface: 838.417  Positive charged surface: 542.885  Negative charged surface: 295.532  Volume: 470
  Hydrophobic surface: 636.481  Hydrophilic surface: 201.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.