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IBS-ZINC02193481

 MMsINC code: MMs01798099
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C1N(c2ccccc2C)C(=O)NC(=O)C1C(Nc1ccc(cc1)C(O)=O)=C
InChI:   InChI=1/C20H17N3O5/c1-11-5-3-4-6-15(11)23-18(25)16(17(24)22-20(23)28)12(2)21-14-9-7-13(8-10-14)19(26)27/h3-10,16,21H,2H2,1H3,(H,26,27)(H,22,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.28459  SlogP: 2.51802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596753  Sterimol/B1: 2.85154  Sterimol/B2: 4.25469  Sterimol/B3: 4.83463
  Sterimol/B4: 6.48485  Sterimol/L: 17.1964 
 
 Surface and Volume Properties
  Accessible surface: 599.026  Positive charged surface: 310.441  Negative charged surface: 288.585  Volume: 336.375
  Hydrophobic surface: 354.513  Hydrophilic surface: 244.513
 
 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


MMs01798100
IBS-ZINC02193481