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CHEMBRIDGE-ZINC00432082

 MMsINC code: MMs00612847
Type: Neutral
Formula: C19H20O5
SMILES:   O1C(c2cc(OC)c(OC)cc2CC1=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20O5/c1-4-23-14-7-5-12(6-8-14)19-15-11-17(22-3)16(21-2)9-13(15)10-18(20)24-19/h5-9,11,19H,4,10H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.19673  SlogP: 3.38667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126309  Sterimol/B1: 2.74333  Sterimol/B2: 5.29424  Sterimol/B3: 5.50683
  Sterimol/B4: 6.75281  Sterimol/L: 16.2778 
 
 Surface and Volume Properties
  Accessible surface: 576.467  Positive charged surface: 415.202  Negative charged surface: 161.265  Volume: 314.125
  Hydrophobic surface: 467.353  Hydrophilic surface: 109.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.