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PUBCHEM-ZINC06547766

 MMsINC code: MMs03790949
Type: Neutral
Formula: C23H27N3O8
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CCC(=O)Nc1ccc(OC)cc1)C(OC
C)=O
InChI:   InChI=1/C23H27N3O8/c1-4-34-23(29)18(13-15-5-10-20(33-3)19(14-15)26(30)31)25-22(28)12-11-21(27)24-16-6-8-17(32-2)9-7-16/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.482 g/mol  logS: -4.97912  SlogP: 2.62127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420438  Sterimol/B1: 2.54911  Sterimol/B2: 3.70196  Sterimol/B3: 4.41308
  Sterimol/B4: 13.5406  Sterimol/L: 20.907 
 
 Surface and Volume Properties
  Accessible surface: 812.42  Positive charged surface: 541.182  Negative charged surface: 271.238  Volume: 434.625
  Hydrophobic surface: 597.553  Hydrophilic surface: 214.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.