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NCID-ZINC04972303

 MMsINC code: MMs02421003
Type: Neutral
Formula: C23H24O11
SMILES:   O1C(C)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)c(OC)c(OC)c2)c1ccc(O
)cc1
InChI:   InChI=1/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3/t9-,15+,18+,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.434 g/mol  logS: -3.90356  SlogP: 0.903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11604  Sterimol/B1: 2.31936  Sterimol/B2: 5.53552  Sterimol/B3: 5.63862
  Sterimol/B4: 7.24805  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 685.391  Positive charged surface: 508.789  Negative charged surface: 176.602  Volume: 408.25
  Hydrophobic surface: 445.052  Hydrophilic surface: 240.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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.