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PUBCHEM-ZINC06112621

 MMsINC code: MMs03544570
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1C2=CC(=O)C=CC2=C(C=C1O)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H18N2O6/c25-14-5-6-16-12(9-21(27)30-19(16)10-14)8-20(26)24-18(22(28)29)7-13-11-23-17-4-2-1-3-15(13)17/h1-6,9-11,18,23,27H,7-8H2,(H,24,26)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.56829  SlogP: 2.41887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142338  Sterimol/B1: 2.47177  Sterimol/B2: 3.53637  Sterimol/B3: 6.32282
  Sterimol/B4: 8.47416  Sterimol/L: 15.6928 
 
 Surface and Volume Properties
  Accessible surface: 643.735  Positive charged surface: 360.373  Negative charged surface: 276.947  Volume: 361.125
  Hydrophobic surface: 390.12  Hydrophilic surface: 253.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03544571
PUBCHEM-ZINC06112621