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ENAMINE-ZINC06053268

 MMsINC code: MMs01652153
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1ccc(cc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5/c1-11-17(19(25)22-13-5-7-14(27-2)8-6-13)18(23-20(26)21-11)12-4-9-16(28-3)15(24)10-12/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.84463  SlogP: 2.7715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149541  Sterimol/B1: 2.30054  Sterimol/B2: 2.33076  Sterimol/B3: 5.54103
  Sterimol/B4: 10.9027  Sterimol/L: 16.0098 
 
 Surface and Volume Properties
  Accessible surface: 626.366  Positive charged surface: 424.971  Negative charged surface: 201.395  Volume: 352.375
  Hydrophobic surface: 440.447  Hydrophilic surface: 185.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.