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CHEMBLOCK-ZINC03626822

 MMsINC code: MMs00538935
Type: Ionized
Formula: C22H26NO4-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO4/c1-15-5-11-18(12-6-15)27-14-20(24)23-19(13-21(25)26)16-7-9-17(10-8-16)22(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,23,24)(H,25,26)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -6.00744  SlogP: 2.76432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547866  Sterimol/B1: 3.22982  Sterimol/B2: 3.44537  Sterimol/B3: 4.18935
  Sterimol/B4: 9.46645  Sterimol/L: 19.356 
 
 Surface and Volume Properties
  Accessible surface: 688.162  Positive charged surface: 416.337  Negative charged surface: 271.825  Volume: 374.625
  Hydrophobic surface: 518.768  Hydrophilic surface: 169.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00538934
CHEMBLOCK-ZINC03626822