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NCID-ZINC05319364

 MMsINC code: MMs02451117
Type: Neutral
Formula: C21H16N2O5
SMILES:   O(C)c1ccc(cc1)-c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O
InChI:   InChI=1/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3

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Potential Energy
Epot(MMFF94)=148.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.368 g/mol  logS: -5.07962  SlogP: 2.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218428  Sterimol/B1: 2.52815  Sterimol/B2: 3.70991  Sterimol/B3: 4.17727
  Sterimol/B4: 6.29019  Sterimol/L: 18.6016 
 
 Surface and Volume Properties
  Accessible surface: 577.865  Positive charged surface: 398.589  Negative charged surface: 175.635  Volume: 331.25
  Hydrophobic surface: 356.861  Hydrophilic surface: 221.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.