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PUBCHEM-ZINC03099552

 MMsINC code: MMs02993453
Type: Tautomer
Formula: C20H22O6
SMILES:   O(C)c1cc(ccc1O)C(C=1C(=O)CCCC=1O)C=1C(=O)CCCC=1O
InChI:   InChI=1/C20H22O6/c1-26-17-10-11(8-9-12(17)21)18(19-13(22)4-2-5-14(19)23)20-15(24)6-3-7-16(20)25/h8-10,18,21-22,24H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -2.25348  SlogP: 3.6146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.281102  Sterimol/B1: 2.28528  Sterimol/B2: 5.71266  Sterimol/B3: 5.79887
  Sterimol/B4: 6.26141  Sterimol/L: 13.1 
 
 Surface and Volume Properties
  Accessible surface: 566.192  Positive charged surface: 418.324  Negative charged surface: 147.868  Volume: 327.125
  Hydrophobic surface: 418.53  Hydrophilic surface: 147.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02993451
PUBCHEM-ZINC03099552