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NCID-ZINC05493432

 MMsINC code: MMs02466877
Type: Neutral
Formula: C20H20O7
SMILES:   O(C)c1cc(OC)c(cc1C(=O)\C=C/c1cc(OC)c(OC)cc1)C(O)=O
InChI:   InChI=1/C20H20O7/c1-24-16-8-6-12(9-19(16)27-4)5-7-15(21)13-10-14(20(22)23)18(26-3)11-17(13)25-2/h5-11H,1-4H3,(H,22,23)/b7-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.373 g/mol  logS: -4.13443  SlogP: 3.3153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734359  Sterimol/B1: 2.24031  Sterimol/B2: 2.51354  Sterimol/B3: 5.47562
  Sterimol/B4: 8.39172  Sterimol/L: 16.9305 
 
 Surface and Volume Properties
  Accessible surface: 638.835  Positive charged surface: 496.237  Negative charged surface: 142.598  Volume: 344.125
  Hydrophobic surface: 513.572  Hydrophilic surface: 125.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02466878
NCID-ZINC05493432