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PUBCHEM-ZINC04831295

 MMsINC code: MMs03177087
Type: Neutral
Formula: C22H30O4
SMILES:   O(CCO)c1ccc(cc1)C(C(CC)c1ccc(OCCO)cc1)CC
InChI:   InChI=1/C22H30O4/c1-3-21(17-5-9-19(10-6-17)25-15-13-23)22(4-2)18-7-11-20(12-8-18)26-16-14-24/h5-12,21-24H,3-4,13-16H2,1-2H3/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -5.63274  SlogP: 4.1162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586405  Sterimol/B1: 2.25738  Sterimol/B2: 3.83287  Sterimol/B3: 4.36982
  Sterimol/B4: 8.49081  Sterimol/L: 21.4034 
 
 Surface and Volume Properties
  Accessible surface: 684.692  Positive charged surface: 507.113  Negative charged surface: 177.579  Volume: 373.875
  Hydrophobic surface: 526.003  Hydrophilic surface: 158.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.