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NCID-ZINC04104845

 MMsINC code: MMs02382869
Type: Neutral
Formula: C22H20O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.394 g/mol  logS: -3.69233  SlogP: 2.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245195  Sterimol/B1: 2.15487  Sterimol/B2: 2.9676  Sterimol/B3: 6.82518
  Sterimol/B4: 9.05516  Sterimol/L: 13.9278 
 
 Surface and Volume Properties
  Accessible surface: 608.098  Positive charged surface: 478.036  Negative charged surface: 130.062  Volume: 359.125
  Hydrophobic surface: 466.862  Hydrophilic surface: 141.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.