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IBS-ZINC06759622

 MMsINC code: MMs01969917
Type: Neutral
Formula: C17H20N2O5
SMILES:   O(C)c1c2c([nH]c(c2)C(=O)N2CCC(CC2)C(O)=O)c(OC)cc1
InChI:   InChI=1/C17H20N2O5/c1-23-13-3-4-14(24-2)15-11(13)9-12(18-15)16(20)19-7-5-10(6-8-19)17(21)22/h3-4,9-10,18H,5-8H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.2733  SlogP: 2.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712291  Sterimol/B1: 2.52751  Sterimol/B2: 2.85945  Sterimol/B3: 4.73391
  Sterimol/B4: 8.64923  Sterimol/L: 15.5869 
 
 Surface and Volume Properties
  Accessible surface: 576.482  Positive charged surface: 419.681  Negative charged surface: 151.14  Volume: 301.875
  Hydrophobic surface: 424.439  Hydrophilic surface: 152.043
 
 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


MMs01969918
IBS-ZINC06759622