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PUBCHEM-ZINC05663919

 MMsINC code: MMs03339576
Type: Neutral
Formula: C21H18O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1COC(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H18O8/c1-11(22)26-9-18-20(21(23)24)19(12-3-5-13(25-2)6-4-12)14-7-16-17(28-10-27-16)8-15(14)29-18/h3-8,19H,9-10H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.367 g/mol  logS: -4.57961  SlogP: 2.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272957  Sterimol/B1: 2.4205  Sterimol/B2: 2.9136  Sterimol/B3: 7.10782
  Sterimol/B4: 9.80224  Sterimol/L: 15.7085 
 
 Surface and Volume Properties
  Accessible surface: 641.676  Positive charged surface: 418.02  Negative charged surface: 223.657  Volume: 349.125
  Hydrophobic surface: 448.2  Hydrophilic surface: 193.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03339577
PUBCHEM-ZINC05663919