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CHEMSTAR-ZINC04211676

 MMsINC code: MMs01111876
Type: Neutral
Formula: C29H22N2O9
SMILES:   O=C1N(CC(=O)NCC(OCC(=O)c2ccccc2)=O)C(=O)c2c1cc(cc2)C(OCC(=O)
c1ccccc1)=O
InChI:   InChI=1/C29H22N2O9/c32-23(18-7-3-1-4-8-18)16-39-26(35)14-30-25(34)15-31-27(36)21-12-11-20(13-22(21)28(31)37)29(38)40-17-24(33)19-9-5-2-6-10-19/h1-13H,14-17H2,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.5 g/mol  logS: -7.0957  SlogP: 1.8646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161326  Sterimol/B1: 3.63482  Sterimol/B2: 3.92677  Sterimol/B3: 4.08297
  Sterimol/B4: 5.59844  Sterimol/L: 31.3931 
 
 Surface and Volume Properties
  Accessible surface: 895.762  Positive charged surface: 483.964  Negative charged surface: 411.798  Volume: 483.875
  Hydrophobic surface: 610.881  Hydrophilic surface: 284.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.