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CHEMBRIDGE-ZINC05028134

 MMsINC code: MMs00829110
Type: Neutral
Formula: C20H20N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H20N2O4/c1-12-7-13(2)9-17(8-12)22-11-15(10-18(22)23)19(24)21-16-5-3-14(4-6-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.18189  SlogP: 2.99324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116905  Sterimol/B1: 2.22352  Sterimol/B2: 4.05001  Sterimol/B3: 6.6489
  Sterimol/B4: 7.19255  Sterimol/L: 17.3817 
 
 Surface and Volume Properties
  Accessible surface: 617.408  Positive charged surface: 375.93  Negative charged surface: 241.477  Volume: 334.5
  Hydrophobic surface: 455.68  Hydrophilic surface: 161.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00829111
CHEMBRIDGE-ZINC05028134