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PUBCHEM-ZINC00491059

 MMsINC code: MMs02692356
Type: Neutral
Formula: C19H20O5
SMILES:   O1C(CC(c2cc(OC)c(OC)cc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20O5/c1-21-14-7-4-12(5-8-14)17-11-15(19(20)24-17)13-6-9-16(22-2)18(10-13)23-3/h4-10,15,17H,11H2,1-3H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.97229  SlogP: 3.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055231  Sterimol/B1: 2.80048  Sterimol/B2: 3.81376  Sterimol/B3: 5.05678
  Sterimol/B4: 6.90385  Sterimol/L: 16.7067 
 
 Surface and Volume Properties
  Accessible surface: 582.852  Positive charged surface: 419.903  Negative charged surface: 162.949  Volume: 314
  Hydrophobic surface: 497.159  Hydrophilic surface: 85.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.