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NCID-ZINC05811547

 MMsINC code: MMs02500890
Type: Neutral
Formula: C23H28O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(cc(OC)c1)\C=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H28O9/c1-28-15-8-14(5-4-13-6-7-17(29-2)18(10-13)30-3)9-16(11-15)31-23-22(27)21(26)20(25)19(12-24)32-23/h4-11,19-27H,12H2,1-3H3/b5-4+/t19-,20+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.468 g/mol  logS: -3.82263  SlogP: 1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607168  Sterimol/B1: 2.02926  Sterimol/B2: 4.52106  Sterimol/B3: 4.95178
  Sterimol/B4: 9.62802  Sterimol/L: 19.6649 
 
 Surface and Volume Properties
  Accessible surface: 743.523  Positive charged surface: 563.369  Negative charged surface: 180.155  Volume: 413.75
  Hydrophobic surface: 548.39  Hydrophilic surface: 195.133
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.