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CHEMBLOCK-ZINC03626644

 MMsINC code: MMs00538914
Type: Ionized
Formula: C22H26NO5-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccccc1OC
InChI:   InChI=1/C22H27NO5/c1-22(2,3)16-11-9-15(10-12-16)17(13-21(25)26)23-20(24)14-28-19-8-6-5-7-18(19)27-4/h5-12,17H,13-14H2,1-4H3,(H,23,24)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -5.5839  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575521  Sterimol/B1: 2.75193  Sterimol/B2: 4.88168  Sterimol/B3: 4.93698
  Sterimol/B4: 6.55925  Sterimol/L: 19.1266 
 
 Surface and Volume Properties
  Accessible surface: 703.872  Positive charged surface: 450.574  Negative charged surface: 253.298  Volume: 384.125
  Hydrophobic surface: 516.334  Hydrophilic surface: 187.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00538913
CHEMBLOCK-ZINC03626644