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NCID-ZINC05809268

 MMsINC code: MMs02499127
Type: Neutral
Formula: C22H20O9
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1COC(=O)C)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H20O9/c1-11(23)28-9-19-21(22(24)25)20(13-5-4-12(26-2)6-15(13)27-3)14-7-17-18(30-10-29-17)8-16(14)31-19/h4-8,20H,9-10H2,1-3H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.393 g/mol  logS: -4.62999  SlogP: 2.8586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247397  Sterimol/B1: 4.17465  Sterimol/B2: 4.79731  Sterimol/B3: 5.80843
  Sterimol/B4: 9.57956  Sterimol/L: 16.3254 
 
 Surface and Volume Properties
  Accessible surface: 687.535  Positive charged surface: 471.489  Negative charged surface: 216.046  Volume: 373.625
  Hydrophobic surface: 491.016  Hydrophilic surface: 196.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs02499128
NCID-ZINC05809268