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FDA-ZINC03831202

 MMsINC code: MMs01727139
Type: Neutral
Formula: C30H24N4O10
SMILES:   O1C(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1C
OC(=O)c1cccnc1
InChI:   InChI=1/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.54 g/mol  logS: -3.40716  SlogP: 1.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184753  Sterimol/B1: 3.00781  Sterimol/B2: 3.44381  Sterimol/B3: 6.97977
  Sterimol/B4: 15.4195  Sterimol/L: 19.4934 
 
 Surface and Volume Properties
  Accessible surface: 937.058  Positive charged surface: 631.123  Negative charged surface: 305.935  Volume: 525.625
  Hydrophobic surface: 712.911  Hydrophilic surface: 224.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.