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NANOSIN-ZINC04257518

 MMsINC code: MMs02205413
Type: Neutral
Formula: C26H28O10
SMILES:   O1C(COc2cc3OC(C)=C(C(=O)c3cc2CC)c2cc3OCOc3cc2)C(O)C(O)C(O)C1
CO
InChI:   InChI=1/C26H28O10/c1-3-13-6-15-18(8-17(13)32-10-21-25(30)26(31)24(29)20(9-27)36-21)35-12(2)22(23(15)28)14-4-5-16-19(7-14)34-11-33-16/h4-8,20-21,24-27,29-31H,3,9-11H2,1-2H3/t20-,21+,24+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.5 g/mol  logS: -4.72793  SlogP: 1.20517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546212  Sterimol/B1: 2.02837  Sterimol/B2: 2.3919  Sterimol/B3: 6.11231
  Sterimol/B4: 8.63423  Sterimol/L: 21.5172 
 
 Surface and Volume Properties
  Accessible surface: 781.553  Positive charged surface: 548.143  Negative charged surface: 233.411  Volume: 444.375
  Hydrophobic surface: 509.568  Hydrophilic surface: 271.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.