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PUBCHEM-ZINC06014653

 MMsINC code: MMs03488863
Type: Neutral
Formula: C24H30N2O8
SMILES:   O1CCOc2cc(ccc2OCCOCCOc2c(OCC1)cc(cc2)/C(=N\O)/C)/C(=N/O)/C
InChI:   InChI=1/C24H30N2O8/c1-17(25-27)19-3-5-21-23(15-19)33-13-9-30-10-14-34-24-16-20(18(2)26-28)4-6-22(24)32-12-8-29-7-11-31-21/h3-6,15-16,27-28H,7-14H2,1-2H3/b25-17-,26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.51 g/mol  logS: -4.06984  SlogP: 3.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244937  Sterimol/B1: 2.34403  Sterimol/B2: 2.66666  Sterimol/B3: 4.76165
  Sterimol/B4: 8.88502  Sterimol/L: 21.8459 
 
 Surface and Volume Properties
  Accessible surface: 770.141  Positive charged surface: 569.4  Negative charged surface: 200.74  Volume: 445.875
  Hydrophobic surface: 597.252  Hydrophilic surface: 172.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.