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PUBCHEM-ZINC06514593

 MMsINC code: MMs03778023
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C/c1ccccc1O)CCC(O)=O
InChI:   InChI=1/C21H20N2O6/c24-17-9-5-4-8-14(17)12-16(22-19(27)13-6-2-1-3-7-13)20-23-15(21(28)29-20)10-11-18(25)26/h1-9,12,15,20,23-24H,10-11H2,(H,22,27)(H,25,26)/b16-12+/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.79254  SlogP: 1.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145947  Sterimol/B1: 2.097  Sterimol/B2: 4.19544  Sterimol/B3: 4.43769
  Sterimol/B4: 9.47084  Sterimol/L: 15.5729 
 
 Surface and Volume Properties
  Accessible surface: 656.09  Positive charged surface: 358.808  Negative charged surface: 297.283  Volume: 357.625
  Hydrophobic surface: 428.235  Hydrophilic surface: 227.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03778024
PUBCHEM-ZINC06514593