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APOLLO-ZINC04293658

 MMsINC code: MMs00058779
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2CC(NC(=O)C)C(O)=O)cc1
InChI:   InChI=1/C20H20N2O4/c1-13(23)22-19(20(24)25)9-15-11-21-18-8-7-16(10-17(15)18)26-12-14-5-3-2-4-6-14/h2-8,10-11,19,21H,9,12H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.70386  SlogP: 3.14507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110699  Sterimol/B1: 2.37625  Sterimol/B2: 2.45716  Sterimol/B3: 5.99522
  Sterimol/B4: 8.22821  Sterimol/L: 16.2215 
 
 Surface and Volume Properties
  Accessible surface: 614.32  Positive charged surface: 353.943  Negative charged surface: 257.827  Volume: 335.625
  Hydrophobic surface: 439.032  Hydrophilic surface: 175.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00058780
APOLLO-ZINC04293658