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NCID-ZINC01652506

 MMsINC code: MMs02291719
Type: Neutral
Formula: C23H18N2O5
SMILES:   Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C23H18N2O5/c26-20-13-7-4-10-16(20)14-19(25-21(27)15-8-2-1-3-9-15)22(28)24-18-12-6-5-11-17(18)23(29)30/h1-14,26H,(H,24,28)(H,25,27)(H,29,30)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -5.47416  SlogP: 3.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156813  Sterimol/B1: 4.07616  Sterimol/B2: 5.59201  Sterimol/B3: 6.16796
  Sterimol/B4: 6.3559  Sterimol/L: 16.1661 
 
 Surface and Volume Properties
  Accessible surface: 651.229  Positive charged surface: 356.443  Negative charged surface: 294.786  Volume: 370.375
  Hydrophobic surface: 483.247  Hydrophilic surface: 167.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02291720
NCID-ZINC01652506