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BACHEM-ZINC04899583

 MMsINC code: MMs00485062
Type: Neutral
Formula: C24H23NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C24H23NO5/c26-23(27)22(25-24(28)30-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)29-16-19-7-3-1-4-8-19/h1-14,22H,15-17H2,(H,25,28)(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -5.25132  SlogP: 4.72047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533989  Sterimol/B1: 2.98071  Sterimol/B2: 3.95248  Sterimol/B3: 5.32962
  Sterimol/B4: 9.28243  Sterimol/L: 17.9755 
 
 Surface and Volume Properties
  Accessible surface: 739.077  Positive charged surface: 417.717  Negative charged surface: 321.359  Volume: 393.375
  Hydrophobic surface: 593.228  Hydrophilic surface: 145.849
 
 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


MMs00485063
BACHEM-ZINC04899583