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NCID-ZINC01576133

 MMsINC code: MMs02234748
Type: Neutral
Formula: C20H22N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C20H22N2O6/c23-12-17(19(25)26)21-18(24)16(11-14-7-3-1-4-8-14)22-20(27)28-13-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,21,24)(H,22,27)(H,25,26)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -3.40307  SlogP: 1.35217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644069  Sterimol/B1: 2.19365  Sterimol/B2: 3.37084  Sterimol/B3: 3.89037
  Sterimol/B4: 9.46796  Sterimol/L: 18.5435 
 
 Surface and Volume Properties
  Accessible surface: 660.472  Positive charged surface: 403.276  Negative charged surface: 257.196  Volume: 358.5
  Hydrophobic surface: 449.769  Hydrophilic surface: 210.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02234749
NCID-ZINC01576133