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IBS-ZINC02304340

 MMsINC code: MMs01828096
Type: Neutral
Formula: C21H20N2O6
SMILES:   Oc1ccc(NC2=CC(N(C2=O)c2ccccc2)(C(OCC)=O)C)cc1C(O)=O
InChI:   InChI=1/C21H20N2O6/c1-3-29-20(28)21(2)12-16(18(25)23(21)14-7-5-4-6-8-14)22-13-9-10-17(24)15(11-13)19(26)27/h4-12,22,24H,3H2,1-2H3,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.46203  SlogP: 2.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127096  Sterimol/B1: 2.12082  Sterimol/B2: 2.25552  Sterimol/B3: 6.7575
  Sterimol/B4: 8.45448  Sterimol/L: 16.0829 
 
 Surface and Volume Properties
  Accessible surface: 640.215  Positive charged surface: 389.779  Negative charged surface: 250.437  Volume: 358.375
  Hydrophobic surface: 395.607  Hydrophilic surface: 244.608
 
 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


MMs01828097
IBS-ZINC02304340