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ASINEX-ZINC02481347

 MMsINC code: MMs00272793
Type: Neutral
Formula: C21H18N2O6
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(cc1)C(O)=O)CC
InChI:   InChI=1/C21H18N2O6/c1-3-29-21(27)16-11-22-17-9-6-13(20(26)28-2)10-15(17)18(16)23-14-7-4-12(5-8-14)19(24)25/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -4.65381  SlogP: 3.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100644  Sterimol/B1: 3.35767  Sterimol/B2: 3.98453  Sterimol/B3: 4.19014
  Sterimol/B4: 10.1438  Sterimol/L: 18.1125 
 
 Surface and Volume Properties
  Accessible surface: 660.198  Positive charged surface: 443.227  Negative charged surface: 214.28  Volume: 356.75
  Hydrophobic surface: 442.453  Hydrophilic surface: 217.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00272794
ASINEX-ZINC02481347