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NCID-ZINC05338874

 MMsINC code: MMs02452066
Type: Neutral
Formula: C20H22N2O4
SMILES:   OC(=O)C(N\C(=N/C(Cc1ccccc1)C(O)=O)\C)Cc1ccccc1
InChI:   InChI=1/C20H22N2O4/c1-14(21-17(19(23)24)12-15-8-4-2-5-9-15)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -3.51566  SlogP: 2.38614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24347  Sterimol/B1: 2.33164  Sterimol/B2: 5.97611  Sterimol/B3: 6.04697
  Sterimol/B4: 6.77146  Sterimol/L: 13.3365 
 
 Surface and Volume Properties
  Accessible surface: 562.092  Positive charged surface: 334.99  Negative charged surface: 227.102  Volume: 343.75
  Hydrophobic surface: 392.081  Hydrophilic surface: 170.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02452067
NCID-ZINC05338874