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CHEMSTAR-ZINC04066202

 MMsINC code: MMs01094797
Type: Neutral
Formula: C32H36N2O6
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(cc2)C(OCCCCC)=O)cc1
)CCCCC
InChI:   InChI=1/C32H36N2O6/c1-3-5-7-20-39-31(37)23-12-16-27(17-13-23)33-29(35)25-10-9-11-26(22-25)30(36)34-28-18-14-24(15-19-28)32(38)40-21-8-6-4-2/h9-19,22H,3-8,20-21H2,1-2H3,(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.648 g/mol  logS: -9.20716  SlogP: 6.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0073482  Sterimol/B1: 2.66734  Sterimol/B2: 4.08065  Sterimol/B3: 4.38609
  Sterimol/B4: 9.86646  Sterimol/L: 33.4092 
 
 Surface and Volume Properties
  Accessible surface: 996.615  Positive charged surface: 648.736  Negative charged surface: 347.878  Volume: 537.875
  Hydrophobic surface: 798.439  Hydrophilic surface: 198.176
 
 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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.