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PUBCHEM-ZINC06272780

 MMsINC code: MMs03651662
Type: Neutral
Formula: C20H32O2
SMILES:   OC(=O)CC(\C=C\CC(\C=C\C=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H32O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,9,11-12,15-16H,7-8,10,13-14H2,1-5H3,(H,21,22)/b9-6+,12-11+/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -6.48311  SlogP: 5.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481467  Sterimol/B1: 2.50521  Sterimol/B2: 3.41721  Sterimol/B3: 3.82522
  Sterimol/B4: 6.40765  Sterimol/L: 18.3806 
 
 Surface and Volume Properties
  Accessible surface: 611.169  Positive charged surface: 433.121  Negative charged surface: 178.048  Volume: 342.375
  Hydrophobic surface: 434.053  Hydrophilic surface: 177.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03651663
PUBCHEM-ZINC06272780