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PUBCHEM-ZINC00409784

MMsINC code: MMs02678167

Type: Neutral
Formula: C20H22O4
SMILES:   O(C(=O)c1ccc(cc1)CCCc1ccc(cc1)CC(OC)=O)C
InChI:   InChI=1/C20H22O4/c1-23-19(21)14-17-8-6-15(7-9-17)4-3-5-16-10-12-18(13-11-16)20(22)24-2/h6-13H,3-5,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.392 g/mol  logS: -5.21633  SlogP: 3.36391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460955  Sterimol/B1: 3.66144  Sterimol/B2: 3.77693  Sterimol/B3: 3.77972
  Sterimol/B4: 5.12079  Sterimol/L: 21.9726 
 
 Surface and Volume Properties
  Accessible surface: 638.389  Positive charged surface: 451.981  Negative charged surface: 186.408  Volume: 330.75
  Hydrophobic surface: 558.41  Hydrophilic surface: 79.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.