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CHEMBLOCK-ZINC03624346

 MMsINC code: MMs00538677
Type: Neutral
Formula: C21H25NO6
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -3.85679  SlogP: 3.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460214  Sterimol/B1: 3.38931  Sterimol/B2: 3.6537  Sterimol/B3: 3.83599
  Sterimol/B4: 10.0704  Sterimol/L: 19.368 
 
 Surface and Volume Properties
  Accessible surface: 690.554  Positive charged surface: 486.35  Negative charged surface: 204.204  Volume: 370.875
  Hydrophobic surface: 529.856  Hydrophilic surface: 160.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00538678
CHEMBLOCK-ZINC03624346