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PUBCHEM-ZINC00792201

 MMsINC code: MMs02738288
Type: Neutral
Formula: C20H22N2O4
SMILES:   o1c(ccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C(C)(C)C
InChI:   InChI=1/C20H22N2O4/c1-20(2,3)17-9-8-16(26-17)18(23)22-15(19(24)25)10-12-11-21-14-7-5-4-6-13(12)14/h4-9,11,15,21H,10H2,1-3H3,(H,22,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.31639  SlogP: 3.48407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13553  Sterimol/B1: 2.99551  Sterimol/B2: 4.81365  Sterimol/B3: 5.04905
  Sterimol/B4: 7.11158  Sterimol/L: 14.0064 
 
 Surface and Volume Properties
  Accessible surface: 585.58  Positive charged surface: 347.64  Negative charged surface: 235.382  Volume: 341.5
  Hydrophobic surface: 370.055  Hydrophilic surface: 215.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02738289
PUBCHEM-ZINC00792201