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MDPI-ZINC04264721

 MMsINC code: MMs02185024
Type: Neutral
Formula: C29H22N2O10
SMILES:   O(C(=O)c1ccccc1)c1c(C)c(O)c([N+](=O)[O-])cc1Cc1cc([N+](=O)[O
-])c(O)c(C)c1OC(=O)c1ccccc1
InChI:   InChI=1/C29H22N2O10/c1-16-24(32)22(30(36)37)14-20(26(16)40-28(34)18-9-5-3-6-10-18)13-21-15-23(31(38)39)25(33)17(2)27(21)41-29(35)19-11-7-4-8-12-19/h3-12,14-15,32-33H,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.499 g/mol  logS: -8.59343  SlogP: 5.56021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396501  Sterimol/B1: 3.41299  Sterimol/B2: 5.70612  Sterimol/B3: 8.15156
  Sterimol/B4: 9.05219  Sterimol/L: 16.0188 
 
 Surface and Volume Properties
  Accessible surface: 819.937  Positive charged surface: 390.584  Negative charged surface: 429.353  Volume: 482.5
  Hydrophobic surface: 563.068  Hydrophilic surface: 256.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.