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CHEMDIV-ZINC02091148

 MMsINC code: MMs00870593
Type: Neutral
Formula: C21H16O6
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C21H16O6/c1-11-14-7-16-17(12-3-5-13(25-2)6-4-12)10-26-18(16)9-19(14)27-21(24)15(11)8-20(22)23/h3-7,9-10H,8H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.353 g/mol  logS: -6.91084  SlogP: 4.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401724  Sterimol/B1: 2.40718  Sterimol/B2: 3.40751  Sterimol/B3: 4.071
  Sterimol/B4: 7.37952  Sterimol/L: 16.1149 
 
 Surface and Volume Properties
  Accessible surface: 597.915  Positive charged surface: 348.283  Negative charged surface: 244.743  Volume: 328.75
  Hydrophobic surface: 431.11  Hydrophilic surface: 166.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00870594
CHEMDIV-ZINC02091148