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IBS-ZINC02296806

 MMsINC code: MMs01826562
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H22N2O5/c1-27-16-9-7-15(8-10-16)12-18(23)21-13-19(24)22-17(20(25)26)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.64064  SlogP: 1.16594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399917  Sterimol/B1: 2.90653  Sterimol/B2: 4.28971  Sterimol/B3: 4.50578
  Sterimol/B4: 7.25254  Sterimol/L: 18.739 
 
 Surface and Volume Properties
  Accessible surface: 673.799  Positive charged surface: 432.304  Negative charged surface: 241.496  Volume: 351.875
  Hydrophobic surface: 497.92  Hydrophilic surface: 175.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01826563
IBS-ZINC02296806