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PUBCHEM-ZINC05820939

 MMsINC code: MMs03399959
Type: Neutral
Formula: C21H36O4
SMILES:   O=C1CCC(\C=C/C(O)(CCCCC)C)C1CCCCCCC(O)=O
InChI:   InChI=1/C21H36O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14-/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -4.19947  SlogP: 4.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112602  Sterimol/B1: 2.10034  Sterimol/B2: 3.97916  Sterimol/B3: 5.86344
  Sterimol/B4: 9.41907  Sterimol/L: 18.6338 
 
 Surface and Volume Properties
  Accessible surface: 684.835  Positive charged surface: 492.913  Negative charged surface: 191.922  Volume: 374.25
  Hydrophobic surface: 461.493  Hydrophilic surface: 223.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399960
PUBCHEM-ZINC05820939