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IBS-ZINC05094121

 MMsINC code: MMs01922390
Type: Ionized
Formula: C18H20N3O5-
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(/Nc1cc(ccc1)C(=O)[O-])\CC
InChI:   InChI=1/C18H21N3O5/c1-3-5-9-21-16(23)14(15(22)20-18(21)26)13(4-2)19-12-8-6-7-11(10-12)17(24)25/h6-8,10,19H,3-5,9H2,1-2H3,(H,24,25)(H,20,22,26)/p-1/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.374 g/mol  logS: -4.07674  SlogP: 1.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654097  Sterimol/B1: 3.30261  Sterimol/B2: 4.0547  Sterimol/B3: 5.05504
  Sterimol/B4: 5.89225  Sterimol/L: 19.1988 
 
 Surface and Volume Properties
  Accessible surface: 614.136  Positive charged surface: 365.252  Negative charged surface: 248.884  Volume: 330.75
  Hydrophobic surface: 356.378  Hydrophilic surface: 257.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01922389
IBS-ZINC05094121