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CHEMBLOCK-ZINC04653769

 MMsINC code: MMs00568036
Type: Neutral
Formula: C22H28N2O4
SMILES:   Oc1ccc(cc1)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C
InChI:   InChI=1/C22H28N2O4/c1-15(17-10-12-18(25)13-11-17)23-20(26)19(14-16-8-6-5-7-9-16)24-21(27)28-22(2,3)4/h5-13,15,19,25H,14H2,1-4H3,(H,23,26)(H,24,27)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.55666  SlogP: 3.80087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894215  Sterimol/B1: 2.05885  Sterimol/B2: 3.81661  Sterimol/B3: 6.37229
  Sterimol/B4: 6.8456  Sterimol/L: 18.1499 
 
 Surface and Volume Properties
  Accessible surface: 656.514  Positive charged surface: 417.204  Negative charged surface: 239.31  Volume: 382.375
  Hydrophobic surface: 486.189  Hydrophilic surface: 170.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.