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IBS-ZINC04023501

 MMsINC code: MMs01874377
Type: Neutral
Formula: C22H20O7
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2)C(=O)C(c2cc3OCCOc3cc2)=C1CC
InChI:   InChI=1/C22H20O7/c1-3-16-20(13-4-7-17-19(10-13)27-9-8-26-17)21(23)15-6-5-14(11-18(15)29-16)28-12(2)22(24)25/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.395 g/mol  logS: -5.39024  SlogP: 3.7061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520735  Sterimol/B1: 2.33522  Sterimol/B2: 2.48191  Sterimol/B3: 5.33373
  Sterimol/B4: 7.62826  Sterimol/L: 19.9536 
 
 Surface and Volume Properties
  Accessible surface: 646.143  Positive charged surface: 418.019  Negative charged surface: 228.124  Volume: 357.625
  Hydrophobic surface: 451.306  Hydrophilic surface: 194.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01874378
IBS-ZINC04023501