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PUBCHEM-ZINC03125011

 MMsINC code: MMs02997598
Type: Neutral
Formula: C20H15NO8
SMILES:   O1c2c(C(=O)C(c3ccc([N+](=O)[O-])cc3)=C1C)c(OC(=O)C)cc(OC(=O)
C)c2
InChI:   InChI=1/C20H15NO8/c1-10-18(13-4-6-14(7-5-13)21(25)26)20(24)19-16(27-10)8-15(28-11(2)22)9-17(19)29-12(3)23/h4-9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.339 g/mol  logS: -6.06271  SlogP: 3.4517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550252  Sterimol/B1: 2.18547  Sterimol/B2: 2.92356  Sterimol/B3: 4.41888
  Sterimol/B4: 9.78194  Sterimol/L: 18.6652 
 
 Surface and Volume Properties
  Accessible surface: 643.737  Positive charged surface: 322.08  Negative charged surface: 321.657  Volume: 341.625
  Hydrophobic surface: 464.025  Hydrophilic surface: 179.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.