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CHEMBRIDGE-ZINC04839600

 MMsINC code: MMs00797255
Type: Neutral
Formula: C19H18O4
SMILES:   O1C(C(C(C(O)=O)=C1C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C19H18O4/c1-12-16(19(20)21)17(13-8-10-15(22-2)11-9-13)18(23-12)14-6-4-3-5-7-14/h3-11,17-18H,1-2H3,(H,20,21)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.349 g/mol  logS: -3.86661  SlogP: 4.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210262  Sterimol/B1: 3.2485  Sterimol/B2: 4.70003  Sterimol/B3: 5.37159
  Sterimol/B4: 5.4627  Sterimol/L: 13.9089 
 
 Surface and Volume Properties
  Accessible surface: 519.252  Positive charged surface: 356.439  Negative charged surface: 162.812  Volume: 296.5
  Hydrophobic surface: 419.078  Hydrophilic surface: 100.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00797256
CHEMBRIDGE-ZINC04839600