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OTAVA-ZINC05557098

 MMsINC code: MMs02603048
Type: Neutral
Formula: C24H20O6
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)C(OCc2oc(cc2)C(O)=O)=C1c1ccc(cc1)C
InChI:   InChI=1/C24H20O6/c1-13-4-6-16(7-5-13)22-23(28-12-17-8-9-19(29-17)24(26)27)21(25)18-10-14(2)15(3)11-20(18)30-22/h4-11H,12H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.418 g/mol  logS: -7.69845  SlogP: 5.33016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0315399  Sterimol/B1: 2.33029  Sterimol/B2: 3.14859  Sterimol/B3: 3.28369
  Sterimol/B4: 11.9833  Sterimol/L: 17.369 
 
 Surface and Volume Properties
  Accessible surface: 675.295  Positive charged surface: 392.662  Negative charged surface: 282.633  Volume: 378.75
  Hydrophobic surface: 516.472  Hydrophilic surface: 158.823
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02603049
OTAVA-ZINC05557098