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NCID-ZINC05809249

 MMsINC code: MMs02499107
Type: Neutral
Formula: C23H22O10
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1COC(=O)C)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H22O10/c1-11(24)30-9-19-21(23(25)26)20(12-5-17(27-2)22(29-4)18(6-12)28-3)13-7-15-16(32-10-31-15)8-14(13)33-19/h5-8,20H,9-10H2,1-4H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.419 g/mol  logS: -4.68037  SlogP: 2.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264196  Sterimol/B1: 3.14235  Sterimol/B2: 4.38692  Sterimol/B3: 6.50389
  Sterimol/B4: 10.6357  Sterimol/L: 16.5079 
 
 Surface and Volume Properties
  Accessible surface: 720.966  Positive charged surface: 526.012  Negative charged surface: 194.954  Volume: 398.25
  Hydrophobic surface: 515.97  Hydrophilic surface: 204.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02499108
NCID-ZINC05809249