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PUBCHEM-ZINC05978046

 MMsINC code: MMs03473404
Type: Neutral
Formula: C20H32O6
SMILES:   OC1CC(O)C(\C=C\C(=O)CCCCC)C1CC(=O)CCCCC(O)=O
InChI:   InChI=1/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.47 g/mol  logS: -2.33733  SlogP: 2.6541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318749  Sterimol/B1: 2.78975  Sterimol/B2: 3.04165  Sterimol/B3: 3.58273
  Sterimol/B4: 9.46861  Sterimol/L: 22.3767 
 
 Surface and Volume Properties
  Accessible surface: 718.677  Positive charged surface: 540.692  Negative charged surface: 177.986  Volume: 371.625
  Hydrophobic surface: 461.577  Hydrophilic surface: 257.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03473405
PUBCHEM-ZINC05978046