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IBS-ZINC02129344

 MMsINC code: MMs01792289
Type: Tautomer
Formula: C19H18O5
SMILES:   O\1c2c(ccc(OC)c2C)C(=O)/C/1=C/c1ccc(OC)cc1OC
InChI:   InChI=1/C19H18O5/c1-11-15(22-3)8-7-14-18(20)17(24-19(11)14)9-12-5-6-13(21-2)10-16(12)23-4/h5-10H,1-4H3/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.348 g/mol  logS: -4.8601  SlogP: 3.63702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383604  Sterimol/B1: 2.55245  Sterimol/B2: 3.59629  Sterimol/B3: 4.49148
  Sterimol/B4: 6.96801  Sterimol/L: 17.4174 
 
 Surface and Volume Properties
  Accessible surface: 584.288  Positive charged surface: 445.768  Negative charged surface: 138.521  Volume: 307.75
  Hydrophobic surface: 539.949  Hydrophilic surface: 44.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01792288
IBS-ZINC02129344