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NCID-ZINC05004089

 MMsINC code: MMs02426359
Type: Neutral
Formula: C22H20O7
SMILES:   OC1(CCc2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)C1C(OC)=O)CC
InChI:   InChI=1/C22H20O7/c1-3-22(28)8-7-10-12(17(22)21(27)29-2)9-13-16(19(10)25)20(26)15-11(18(13)24)5-4-6-14(15)23/h4-6,9,17,23,25,28H,3,7-8H2,1-2H3/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.395 g/mol  logS: -4.19094  SlogP: 2.21707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339664  Sterimol/B1: 3.06469  Sterimol/B2: 3.24156  Sterimol/B3: 4.08069
  Sterimol/B4: 7.24474  Sterimol/L: 17.3131 
 
 Surface and Volume Properties
  Accessible surface: 599.127  Positive charged surface: 401.883  Negative charged surface: 197.244  Volume: 350.375
  Hydrophobic surface: 396.018  Hydrophilic surface: 203.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.