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PUBCHEM-ZINC03870600

 MMsINC code: MMs03079749
Type: Neutral
Formula: C20H36O5
SMILES:   OC1CC(=O)C(CCCCCCC(O)=O)C1CCC(O)CCCCC
InChI:   InChI=1/C20H36O5/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/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.503 g/mol  logS: -3.68552  SlogP: 3.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372092  Sterimol/B1: 3.48695  Sterimol/B2: 3.55859  Sterimol/B3: 4.23109
  Sterimol/B4: 9.13235  Sterimol/L: 21.5351 
 
 Surface and Volume Properties
  Accessible surface: 708.575  Positive charged surface: 544.719  Negative charged surface: 163.856  Volume: 375.125
  Hydrophobic surface: 480.409  Hydrophilic surface: 228.166
 
 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


MMs03079750
PUBCHEM-ZINC03870600