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CHEMSTAR-ZINC04015563

 MMsINC code: MMs01086947
Type: Neutral
Formula: C28H30N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C28H30N2O6/c1-2-35-27(33)25(18-21-13-15-23(31)16-14-21)29-26(32)24(17-20-9-5-3-6-10-20)30-28(34)36-19-22-11-7-4-8-12-22/h3-16,24-25,31H,2,17-19H2,1H3,(H,29,32)(H,30,34)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.556 g/mol  logS: -5.81257  SlogP: 3.78664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113959  Sterimol/B1: 2.43302  Sterimol/B2: 5.0338  Sterimol/B3: 5.57829
  Sterimol/B4: 11.6878  Sterimol/L: 18.7854 
 
 Surface and Volume Properties
  Accessible surface: 822.128  Positive charged surface: 502.169  Negative charged surface: 319.958  Volume: 472.625
  Hydrophobic surface: 644.344  Hydrophilic surface: 177.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.