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IBS-ZINC02131644

 MMsINC code: MMs01793068
Type: Ionized
Formula: C20H18N3O5-
SMILES:   Oc1ccc(cc1)CC(NC(=O)CCN1C=Nc2c(cccc2)C1=O)C(=O)[O-]
InChI:   InChI=1/C20H19N3O5/c24-14-7-5-13(6-8-14)11-17(20(27)28)22-18(25)9-10-23-12-21-16-4-2-1-3-15(16)19(23)26/h1-8,12,17,24H,9-11H2,(H,22,25)(H,27,28)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.38 g/mol  logS: -3.75994  SlogP: 0.37527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614302  Sterimol/B1: 2.56236  Sterimol/B2: 4.65734  Sterimol/B3: 4.65841
  Sterimol/B4: 7.26199  Sterimol/L: 16.9938 
 
 Surface and Volume Properties
  Accessible surface: 629.152  Positive charged surface: 359.614  Negative charged surface: 269.538  Volume: 348.875
  Hydrophobic surface: 402.669  Hydrophilic surface: 226.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01793067
IBS-ZINC02131644