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PUBCHEM-ZINC05885272

 MMsINC code: MMs03428594
Type: Neutral
Formula: C21H36O4
SMILES:   O(CCOCCOCCOC)c1ccc(cc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -5.94364  SlogP: 4.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654291  Sterimol/B1: 3.33859  Sterimol/B2: 4.41435  Sterimol/B3: 4.96448
  Sterimol/B4: 6.00287  Sterimol/L: 19.1211 
 
 Surface and Volume Properties
  Accessible surface: 710.512  Positive charged surface: 563.52  Negative charged surface: 146.991  Volume: 381.625
  Hydrophobic surface: 615.864  Hydrophilic surface: 94.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.