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CHEMBLOCK-ZINC01199271

 MMsINC code: MMs00517455
Type: Ionized
Formula: C21H24NO6-
SMILES:   O(C)c1cc(C(=O)[O-])c(NC(=O)COc2ccc(cc2)C(C)(C)C)cc1OC
InChI:   InChI=1/C21H25NO6/c1-21(2,3)13-6-8-14(9-7-13)28-12-19(23)22-16-11-18(27-5)17(26-4)10-15(16)20(24)25/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.424 g/mol  logS: -5.78188  SlogP: 2.3823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155161  Sterimol/B1: 2.39637  Sterimol/B2: 4.91984  Sterimol/B3: 5.21182
  Sterimol/B4: 6.08459  Sterimol/L: 21.0276 
 
 Surface and Volume Properties
  Accessible surface: 683.078  Positive charged surface: 461.894  Negative charged surface: 221.184  Volume: 376.75
  Hydrophobic surface: 501.077  Hydrophilic surface: 182.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00517454
CHEMBLOCK-ZINC01199271