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CHEMBLOCK-ZINC00116244

 MMsINC code: MMs00499879
Type: Neutral
Formula: C19H21NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C)CC(O)=O
InChI:   InChI=1/C19H21NO4/c1-3-24-16-10-8-14(9-11-16)17(12-18(21)22)20-19(23)15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -4.02818  SlogP: 3.43502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049913  Sterimol/B1: 2.36831  Sterimol/B2: 3.42858  Sterimol/B3: 3.64016
  Sterimol/B4: 9.40897  Sterimol/L: 17.641 
 
 Surface and Volume Properties
  Accessible surface: 611.195  Positive charged surface: 370.488  Negative charged surface: 240.707  Volume: 322.25
  Hydrophobic surface: 464.91  Hydrophilic surface: 146.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00499880
CHEMBLOCK-ZINC00116244