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BACHEM-ZINC02391118

 MMsINC code: MMs00483082
Type: Neutral
Formula: C22H26N2O6
SMILES:   O(Cc1ccccc1)C(=O)Nc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C22H26N2O6/c1-22(2,3)30-21(28)24-18(19(25)26)13-15-9-11-17(12-10-15)23-20(27)29-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -4.69358  SlogP: 4.22207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411088  Sterimol/B1: 3.46153  Sterimol/B2: 3.75335  Sterimol/B3: 3.75512
  Sterimol/B4: 8.14186  Sterimol/L: 19.4281 
 
 Surface and Volume Properties
  Accessible surface: 738.359  Positive charged surface: 453.864  Negative charged surface: 284.495  Volume: 395.75
  Hydrophobic surface: 511.532  Hydrophilic surface: 226.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00483083
BACHEM-ZINC02391118