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PUBCHEM-ZINC02078564

 MMsINC code: MMs02870232
Type: Neutral
Formula: C18H18N2O5
SMILES:   O=C1N(CC(=O)Nc2ccccc2C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C18H18N2O5/c21-13(19-12-4-2-1-3-11(12)18(24)25)8-20-16(22)14-9-5-6-10(7-9)15(14)17(20)23/h1-4,9-10,14-15H,5-8H2,(H,19,21)(H,24,25)/t9-,10+,14+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.351 g/mol  logS: -3.66806  SlogP: 1.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560733  Sterimol/B1: 3.06317  Sterimol/B2: 3.15621  Sterimol/B3: 4.46099
  Sterimol/B4: 6.49257  Sterimol/L: 16.2663 
 
 Surface and Volume Properties
  Accessible surface: 561.006  Positive charged surface: 347.407  Negative charged surface: 213.6  Volume: 305
  Hydrophobic surface: 379.957  Hydrophilic surface: 181.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02870233
PUBCHEM-ZINC02078564