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CHEMDIV-ZINC02481632

 MMsINC code: MMs00880199
Type: Neutral
Formula: C22H14O6
SMILES:   Oc1c(c2c(cc1C(O)=O)cccc2)-c1c2c(cc(C(O)=O)c1O)cccc2
InChI:   InChI=1/C22H14O6/c23-19-15(21(25)26)9-11-5-1-3-7-13(11)17(19)18-14-8-4-2-6-12(14)10-16(20(18)24)22(27)28/h1-10,23-24H,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.348 g/mol  logS: -6.78192  SlogP: 4.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380132  Sterimol/B1: 2.22034  Sterimol/B2: 2.31669  Sterimol/B3: 7.20702
  Sterimol/B4: 7.2546  Sterimol/L: 13.3146 
 
 Surface and Volume Properties
  Accessible surface: 576.726  Positive charged surface: 312.114  Negative charged surface: 252.679  Volume: 330.75
  Hydrophobic surface: 338.796  Hydrophilic surface: 237.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00880200
CHEMDIV-ZINC02481632