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PUBCHEM-ZINC05275182

 MMsINC code: MMs03229779
Type: Tautomer
Formula: C18H20O2
SMILES:   O=C(\C=C(\O)/C)CCC(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H20O2/c1-13(7-10-18(20)11-14(2)19)16-9-8-15-5-3-4-6-17(15)12-16/h3-6,8-9,11-13,19H,7,10H2,1-2H3/b14-11+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.356 g/mol  logS: -4.72876  SlogP: 4.7544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779269  Sterimol/B1: 2.20768  Sterimol/B2: 2.32603  Sterimol/B3: 5.32019
  Sterimol/B4: 5.93837  Sterimol/L: 17.5029 
 
 Surface and Volume Properties
  Accessible surface: 536.561  Positive charged surface: 317.614  Negative charged surface: 208.624  Volume: 280.5
  Hydrophobic surface: 450.077  Hydrophilic surface: 86.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03229776
PUBCHEM-ZINC05275182