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PUBCHEM-ZINC05566201

 MMsINC code: MMs03308521
Type: Neutral
Formula: C20H32O2
SMILES:   OC(=O)C1/C(=C/C\C=C(\CCC1C(CCC=C(C)C)C)/C)/C
InChI:   InChI=1/C20H32O2/c1-14(2)8-6-10-16(4)18-13-12-15(3)9-7-11-17(5)19(18)20(21)22/h8-9,11,16,18-19H,6-7,10,12-13H2,1-5H3,(H,21,22)/b15-9-,17-11+/t16-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=491.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.67139  SlogP: 5.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306191  Sterimol/B1: 2.89997  Sterimol/B2: 3.1402  Sterimol/B3: 6.2803
  Sterimol/B4: 6.35905  Sterimol/L: 13.6698 
 
 Surface and Volume Properties
  Accessible surface: 544.527  Positive charged surface: 382.198  Negative charged surface: 162.33  Volume: 325.625
  Hydrophobic surface: 420.273  Hydrophilic surface: 124.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03308522
PUBCHEM-ZINC05566201