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CHEMBLOCK-ZINC00106244

 MMsINC code: MMs00498379
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(O)=O
InChI:   InChI=1/C20H23NO4/c1-13(2)25-17-9-7-15(8-10-17)18(12-19(22)23)21-20(24)16-6-4-5-14(3)11-16/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.35539  SlogP: 3.82352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798558  Sterimol/B1: 2.1878  Sterimol/B2: 2.48969  Sterimol/B3: 5.13364
  Sterimol/B4: 10.4729  Sterimol/L: 16.2961 
 
 Surface and Volume Properties
  Accessible surface: 635.437  Positive charged surface: 386.009  Negative charged surface: 249.428  Volume: 338
  Hydrophobic surface: 473.343  Hydrophilic surface: 162.094
 
 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


MMs00498380
CHEMBLOCK-ZINC00106244