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CHEMBLOCK-ZINC04602005

 MMsINC code: MMs00561054
Type: Neutral
Formula: C24H23NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)-c1ccccc1)CC(O)=O
InChI:   InChI=1/C24H23NO4/c1-2-29-21-14-12-19(13-15-21)22(16-23(26)27)25-24(28)20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-15,22H,2,16H2,1H3,(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)=93.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -5.98064  SlogP: 4.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334751  Sterimol/B1: 2.40894  Sterimol/B2: 3.18587  Sterimol/B3: 4.07809
  Sterimol/B4: 9.98767  Sterimol/L: 20.0561 
 
 Surface and Volume Properties
  Accessible surface: 693.114  Positive charged surface: 388.622  Negative charged surface: 295.339  Volume: 380.75
  Hydrophobic surface: 545.977  Hydrophilic surface: 147.137
 
 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


MMs00561055
CHEMBLOCK-ZINC04602005