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NCID-ZINC05840818

 MMsINC code: MMs02505545
Type: Neutral
Formula: C25H27NO8
SMILES:   O(C(=O)C)C1C(N(Cc2ccccc2)C1=O)C(OCc1ccccc1)COC(=O)COC(=O)C
InChI:   InChI=1/C25H27NO8/c1-17(27)31-16-22(29)33-15-21(32-14-20-11-7-4-8-12-20)23-24(34-18(2)28)25(30)26(23)13-19-9-5-3-6-10-19/h3-12,21,23-24H,13-16H2,1-2H3/t21-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.49 g/mol  logS: -4.72363  SlogP: 2.5536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231128  Sterimol/B1: 2.10221  Sterimol/B2: 5.17866  Sterimol/B3: 5.32569
  Sterimol/B4: 10.7904  Sterimol/L: 16.0138 
 
 Surface and Volume Properties
  Accessible surface: 735.03  Positive charged surface: 422.324  Negative charged surface: 287.426  Volume: 442.25
  Hydrophobic surface: 581.847  Hydrophilic surface: 153.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.