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PUBCHEM-ZINC05140172

 MMsINC code: MMs03211969
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1CC2=C(C=C3N(C(OC(=O)C)c4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H18N2O6/c1-3-22(28)15-9-17-18-13(8-12-6-4-5-7-16(12)23-18)20(30-11(2)25)24(17)19(26)14(15)10-29-21(22)27/h4-9,20,28H,3,10H2,1-2H3/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -4.7138  SlogP: 2.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046917  Sterimol/B1: 2.71577  Sterimol/B2: 3.10645  Sterimol/B3: 3.89176
  Sterimol/B4: 10.0221  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 625.191  Positive charged surface: 364.311  Negative charged surface: 254.903  Volume: 354.5
  Hydrophobic surface: 440.223  Hydrophilic surface: 184.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.