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CHEMDIV-ZINC06720664

 MMsINC code: MMs00999971
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1CCOc2c1cc(NC(=O)Cc1c3c(n(CC)c1C(O)=O)cccc3)cc2
InChI:   InChI=1/C21H20N2O5/c1-2-23-16-6-4-3-5-14(16)15(20(23)21(25)26)12-19(24)22-13-7-8-17-18(11-13)28-10-9-27-17/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.29938  SlogP: 3.57817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680755  Sterimol/B1: 3.65469  Sterimol/B2: 4.06991  Sterimol/B3: 4.20177
  Sterimol/B4: 7.44707  Sterimol/L: 18.0453 
 
 Surface and Volume Properties
  Accessible surface: 628.829  Positive charged surface: 425.151  Negative charged surface: 200.132  Volume: 351.625
  Hydrophobic surface: 481.946  Hydrophilic surface: 146.883
 
 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


MMs00999972
CHEMDIV-ZINC06720664