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PUBCHEM-ZINC01857165

 MMsINC code: MMs02828351
Type: Neutral
Formula: C28H32N2O7
SMILES:   O(C)c1c2c(nc3c1cccc3)C=1N(C2)C(=O)C(CO)=C(C=1)C(CC(OC(C)(C)C
)=O)C(OC(C)C)=O
InChI:   InChI=1/C28H32N2O7/c1-15(2)36-27(34)18(12-23(32)37-28(3,4)5)17-11-22-24-19(13-30(22)26(33)20(17)14-31)25(35-6)16-9-7-8-10-21(16)29-24/h7-11,15,18,31H,12-14H2,1-6H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.571 g/mol  logS: -5.47272  SlogP: 3.795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757273  Sterimol/B1: 2.80709  Sterimol/B2: 4.3636  Sterimol/B3: 5.09894
  Sterimol/B4: 9.44836  Sterimol/L: 19.7879 
 
 Surface and Volume Properties
  Accessible surface: 773.114  Positive charged surface: 539.79  Negative charged surface: 229.758  Volume: 476.5
  Hydrophobic surface: 565.971  Hydrophilic surface: 207.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.