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COMGENEX-ZINC04606781

 MMsINC code: MMs01151643
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(C(C)C)C(=O)C(NC(=O)C(NC(=O)C1CC1)C(C)C)Cc1ccccc1
InChI:   InChI=1/C21H30N2O4/c1-13(2)18(23-19(24)16-10-11-16)20(25)22-17(21(26)27-14(3)4)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12H2,1-4H3,(H,22,25)(H,23,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.86725  SlogP: 2.21627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133531  Sterimol/B1: 2.38399  Sterimol/B2: 3.84813  Sterimol/B3: 4.87872
  Sterimol/B4: 10.6822  Sterimol/L: 16.6751 
 
 Surface and Volume Properties
  Accessible surface: 697.1  Positive charged surface: 448.152  Negative charged surface: 248.948  Volume: 383.625
  Hydrophobic surface: 514.798  Hydrophilic surface: 182.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.