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CHEMBRIDGE-ZINC04828625

 MMsINC code: MMs00794462
Type: Neutral
Formula: C21H25NO6
SMILES:   O(CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O)c1ccccc1C(C)(C)C
InChI:   InChI=1/C21H25NO6/c1-21(2,3)14-8-6-7-9-16(14)28-12-19(23)22-15-11-18(27-5)17(26-4)10-13(15)20(24)25/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -5.20798  SlogP: 3.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448225  Sterimol/B1: 3.27696  Sterimol/B2: 4.02775  Sterimol/B3: 4.30344
  Sterimol/B4: 7.65183  Sterimol/L: 18.1325 
 
 Surface and Volume Properties
  Accessible surface: 661.947  Positive charged surface: 471.457  Negative charged surface: 190.49  Volume: 368.25
  Hydrophobic surface: 482.343  Hydrophilic surface: 179.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00794463
CHEMBRIDGE-ZINC04828625