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PUBCHEM-ZINC05426399

 MMsINC code: MMs03267049
Type: Neutral
Formula: C20H34O6
SMILES:   OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCCCCO
InChI:   InChI=1/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/b12-11+/t15-,16+,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.486 g/mol  logS: -1.99785  SlogP: 2.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264632  Sterimol/B1: 2.46439  Sterimol/B2: 2.86044  Sterimol/B3: 3.88803
  Sterimol/B4: 9.47368  Sterimol/L: 23.7175 
 
 Surface and Volume Properties
  Accessible surface: 735.78  Positive charged surface: 554.688  Negative charged surface: 181.092  Volume: 379
  Hydrophobic surface: 457.372  Hydrophilic surface: 278.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03267050
PUBCHEM-ZINC05426399