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IBS-ZINC05027059

 MMsINC code: MMs01915710
Type: Ionized
Formula: C24H16NO5-
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(C1=O)c1cc(ccc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,19-20H,(H,29,30)/p-1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.394 g/mol  logS: -5.81465  SlogP: 2.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11569  Sterimol/B1: 2.4924  Sterimol/B2: 3.18578  Sterimol/B3: 5.1991
  Sterimol/B4: 8.77079  Sterimol/L: 18.1028 
 
 Surface and Volume Properties
  Accessible surface: 633.844  Positive charged surface: 288.23  Negative charged surface: 345.614  Volume: 369.625
  Hydrophobic surface: 447.967  Hydrophilic surface: 185.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01915705
IBS-ZINC05027059