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FDA-ZINC03831394

 MMsINC code: MMs01727279
Type: Neutral
Formula: C24H30N2O8
SMILES:   O1c2c(OC1)cc1c(c2)C(C(C(=O)NNCC)C(CO)C1O)c1cc(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C24H30N2O8/c1-5-25-26-24(29)21-15(10-27)22(28)14-9-17-16(33-11-34-17)8-13(14)20(21)12-6-18(30-2)23(32-4)19(7-12)31-3/h6-9,15,20-22,25,27-28H,5,10-11H2,1-4H3,(H,26,29)/t15-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.51 g/mol  logS: -2.91581  SlogP: 1.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256104  Sterimol/B1: 5.05376  Sterimol/B2: 5.34961  Sterimol/B3: 6.26324
  Sterimol/B4: 9.11005  Sterimol/L: 17.2415 
 
 Surface and Volume Properties
  Accessible surface: 746.586  Positive charged surface: 599.824  Negative charged surface: 146.762  Volume: 432.75
  Hydrophobic surface: 525.328  Hydrophilic surface: 221.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.