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PUBCHEM-ZINC05837662

 MMsINC code: MMs03408902
Type: Neutral
Formula: C22H30O2
SMILES:   O(CC)c1ccc(cc1)C(C(CCC)C)c1ccc(OCC)cc1
InChI:   InChI=1/C22H30O2/c1-5-8-17(4)22(18-9-13-20(14-10-18)23-6-2)19-11-15-21(16-12-19)24-7-3/h9-17,22H,5-8H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.48 g/mol  logS: -6.83254  SlogP: 6.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110234  Sterimol/B1: 2.31552  Sterimol/B2: 3.03772  Sterimol/B3: 5.18007
  Sterimol/B4: 11.1974  Sterimol/L: 17.0715 
 
 Surface and Volume Properties
  Accessible surface: 650.015  Positive charged surface: 458.304  Negative charged surface: 191.711  Volume: 358.875
  Hydrophobic surface: 549.762  Hydrophilic surface: 100.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.