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IBS-ZINC02207652

 MMsINC code: MMs01803028
Type: Ionized
Formula: C19H20N3O5-
SMILES:   O=C1N(C2CCCCC2)C(=O)NC(=O)C1C(Nc1cc(ccc1)C(=O)[O-])=C
InChI:   InChI=1/C19H21N3O5/c1-11(20-13-7-5-6-12(10-13)18(25)26)15-16(23)21-19(27)22(17(15)24)14-8-3-2-4-9-14/h5-7,10,14-15,20H,1-4,8-9H2,(H,25,26)(H,21,23,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -4.03185  SlogP: 1.003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862766  Sterimol/B1: 2.097  Sterimol/B2: 2.94114  Sterimol/B3: 5.94879
  Sterimol/B4: 7.55291  Sterimol/L: 16.8572 
 
 Surface and Volume Properties
  Accessible surface: 593.98  Positive charged surface: 324.603  Negative charged surface: 269.377  Volume: 337.125
  Hydrophobic surface: 352.962  Hydrophilic surface: 241.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01803027
IBS-ZINC02207652