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CHEMBLOCK-ZINC04580880

 MMsINC code: MMs00559353
Type: Ionized
Formula: C21H24NO7-
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1
InChI:   InChI=1/C21H25NO7/c1-5-29-15-8-6-13(7-9-15)16(12-19(23)24)22-21(25)14-10-17(26-2)20(28-4)18(11-14)27-3/h6-11,16H,5,12H2,1-4H3,(H,22,25)(H,23,24)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.423 g/mol  logS: -3.96585  SlogP: 1.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11887  Sterimol/B1: 2.60743  Sterimol/B2: 3.06  Sterimol/B3: 5.79569
  Sterimol/B4: 9.10506  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 715.114  Positive charged surface: 506.759  Negative charged surface: 208.356  Volume: 384.5
  Hydrophobic surface: 549.144  Hydrophilic surface: 165.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00559352
CHEMBLOCK-ZINC04580880