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ENAMINE-ZINC03428442

 MMsINC code: MMs01435989
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C21H24N2O5/c1-4-27-18-8-6-5-7-17(18)21(26)22-13-19(24)28-15(3)20(25)23-16-11-9-14(2)10-12-16/h5-12,15H,4,13H2,1-3H3,(H,22,26)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.11433  SlogP: 2.69392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248793  Sterimol/B1: 2.08076  Sterimol/B2: 3.34323  Sterimol/B3: 4.07584
  Sterimol/B4: 8.38165  Sterimol/L: 21.576 
 
 Surface and Volume Properties
  Accessible surface: 709.016  Positive charged surface: 451.119  Negative charged surface: 257.897  Volume: 368.5
  Hydrophobic surface: 549.698  Hydrophilic surface: 159.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.