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PUBCHEM-ZINC05820774

 MMsINC code: MMs03399753
Type: Neutral
Formula: C21H34O5
SMILES:   OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OC)=O
InChI:   InChI=1/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3/b8-5+,14-13+/t16-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.498 g/mol  logS: -3.66271  SlogP: 3.3395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425755  Sterimol/B1: 3.35672  Sterimol/B2: 4.13995  Sterimol/B3: 4.37303
  Sterimol/B4: 8.95827  Sterimol/L: 21.5104 
 
 Surface and Volume Properties
  Accessible surface: 747.194  Positive charged surface: 562.374  Negative charged surface: 184.82  Volume: 387.5
  Hydrophobic surface: 540.399  Hydrophilic surface: 206.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.