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NIH-ZINC02461801

 MMsINC code: MMs02523809
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1ccc(OC)cc1N(C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)CC
InChI:   InChI=1/C21H22N2O5/c1-4-23(17-11-13(27-2)9-10-18(17)28-3)19(24)12-15-14-7-5-6-8-16(14)22-20(15)21(25)26/h5-11,22H,4,12H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.15054  SlogP: 3.47887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159249  Sterimol/B1: 2.50043  Sterimol/B2: 3.32221  Sterimol/B3: 6.16506
  Sterimol/B4: 8.29527  Sterimol/L: 15.3032 
 
 Surface and Volume Properties
  Accessible surface: 633.986  Positive charged surface: 436.774  Negative charged surface: 193.871  Volume: 362.25
  Hydrophobic surface: 484.551  Hydrophilic surface: 149.435
 
 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


MMs02523810
NIH-ZINC02461801