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PUBCHEM-ZINC05842836

 MMsINC code: MMs03411755
Type: Neutral
Formula: C21H13NO8
SMILES:   O1C=2C(=C(O)C(OC(=O)c3cccnc3)=C1c1cc(O)c(O)cc1)C(O)=CC(=O)C=
2
InChI:   InChI=1/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,24-27H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.334 g/mol  logS: -4.00872  SlogP: 2.7692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0872947  Sterimol/B1: 2.2288  Sterimol/B2: 2.65235  Sterimol/B3: 4.7086
  Sterimol/B4: 10.4356  Sterimol/L: 16.0193 
 
 Surface and Volume Properties
  Accessible surface: 621.359  Positive charged surface: 363.588  Negative charged surface: 251.962  Volume: 340.625
  Hydrophobic surface: 373.046  Hydrophilic surface: 248.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.