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IBS-ZINC06759622

 MMsINC code: MMs01969918
Type: Ionized
Formula: C17H19N2O5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -2.53375  SlogP: 0.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798261  Sterimol/B1: 2.57737  Sterimol/B2: 3.84962  Sterimol/B3: 4.49538
  Sterimol/B4: 9.18284  Sterimol/L: 15.9989 
 
 Surface and Volume Properties
  Accessible surface: 577.721  Positive charged surface: 409.429  Negative charged surface: 163.066  Volume: 305.875
  Hydrophobic surface: 432.357  Hydrophilic surface: 145.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01969917
IBS-ZINC06759622