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CHEMBLOCK-ZINC04015450

 MMsINC code: MMs00541583
Type: Neutral
Formula: C21H22N2O6
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C21H22N2O6/c24-18(9-11-20(26)27)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21(28)29/h1-8H,9-13H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.4248  SlogP: 2.88397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424903  Sterimol/B1: 3.40389  Sterimol/B2: 3.58937  Sterimol/B3: 4.9225
  Sterimol/B4: 5.89434  Sterimol/L: 24.6304 
 
 Surface and Volume Properties
  Accessible surface: 699.472  Positive charged surface: 442.635  Negative charged surface: 256.837  Volume: 368.5
  Hydrophobic surface: 416.534  Hydrophilic surface: 282.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00541584
CHEMBLOCK-ZINC04015450