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CHEMDIV-ZINC03906780

 MMsINC code: MMs00919283
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC)c1ccc(cc1)CNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C20H20N2O4/c1-2-26-14-9-7-13(8-10-14)12-21-18(23)11-16-15-5-3-4-6-17(15)22-19(16)20(24)25/h3-10,22H,2,11-12H2,1H3,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.15019  SlogP: 3.39007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257996  Sterimol/B1: 2.46281  Sterimol/B2: 4.20112  Sterimol/B3: 5.23414
  Sterimol/B4: 6.2628  Sterimol/L: 19.8335 
 
 Surface and Volume Properties
  Accessible surface: 646.18  Positive charged surface: 403.033  Negative charged surface: 239.319  Volume: 336.25
  Hydrophobic surface: 459.445  Hydrophilic surface: 186.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00919284
CHEMDIV-ZINC03906780