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PUBCHEM-ZINC05978047

 MMsINC code: MMs03473406
Type: Neutral
Formula: C20H34O5
SMILES:   OC1CC(O)C(\C=C\C(=O)CCCCC)C1CCCCCCC(O)=O
InChI:   InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.487 g/mol  logS: -3.7878  SlogP: 3.4751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549872  Sterimol/B1: 3.26708  Sterimol/B2: 4.03145  Sterimol/B3: 7.57876
  Sterimol/B4: 8.78649  Sterimol/L: 16.9407 
 
 Surface and Volume Properties
  Accessible surface: 712.7  Positive charged surface: 539.606  Negative charged surface: 173.094  Volume: 371.875
  Hydrophobic surface: 462.429  Hydrophilic surface: 250.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03473407
PUBCHEM-ZINC05978047