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IBS-ZINC02127987

 MMsINC code: MMs01791894
Type: Ionized
Formula: C21H18N3O5-
SMILES:   O=C1N(C(C(=O)N2CCCC2C(=O)[O-])c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H19N3O5/c25-18-14-9-4-5-10-15(14)22-21(29)24(18)17(13-7-2-1-3-8-13)19(26)23-12-6-11-16(23)20(27)28/h1-5,7-10,16-17H,6,11-12H2,(H,22,29)(H,27,28)/p-1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.391 g/mol  logS: -4.47506  SlogP: 1.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153476  Sterimol/B1: 2.52308  Sterimol/B2: 3.73728  Sterimol/B3: 4.03335
  Sterimol/B4: 10.6637  Sterimol/L: 15.2078 
 
 Surface and Volume Properties
  Accessible surface: 604.555  Positive charged surface: 333.762  Negative charged surface: 270.794  Volume: 354.875
  Hydrophobic surface: 443.915  Hydrophilic surface: 160.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01791893
IBS-ZINC02127987