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NCID-ZINC05353102

 MMsINC code: MMs02454527
Type: Neutral
Formula: C22H22O8
SMILES:   O1C2c3c(cc4OCOc4c3)C(C(C2CO)C1=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(29-9-28-14)7-12(11)20-13(8-23)19(18)22(24)30-20/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -3.47829  SlogP: 2.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361517  Sterimol/B1: 2.445  Sterimol/B2: 5.0093  Sterimol/B3: 7.0309
  Sterimol/B4: 7.49341  Sterimol/L: 13.1391 
 
 Surface and Volume Properties
  Accessible surface: 636.205  Positive charged surface: 489.986  Negative charged surface: 146.219  Volume: 364.875
  Hydrophobic surface: 449.859  Hydrophilic surface: 186.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.