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NCID-ZINC06003416

 MMsINC code: MMs02514925
Type: Neutral
Formula: C26H33N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(OC)=
O
InChI:   InChI=1/C26H33N3O6/c1-26(2,3)35-25(33)29-21(16-19-13-9-6-10-14-19)24(32)28-20(15-18-11-7-5-8-12-18)23(31)27-17-22(30)34-4/h5-14,20-21H,15-17H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.565 g/mol  logS: -5.23361  SlogP: 2.13904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101186  Sterimol/B1: 4.66071  Sterimol/B2: 4.67103  Sterimol/B3: 5.66154
  Sterimol/B4: 7.16525  Sterimol/L: 20.929 
 
 Surface and Volume Properties
  Accessible surface: 772.958  Positive charged surface: 518.125  Negative charged surface: 254.833  Volume: 465.25
  Hydrophobic surface: 590.94  Hydrophilic surface: 182.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.