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PUBCHEM-ZINC01532031

MMsINC code: MMs02813470

Type: Neutral
Formula: C22H28O5
SMILES:   O1C(C(C)C(C)C1c1cc(OC)c(OC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.42642  SlogP: 4.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119195  Sterimol/B1: 2.84189  Sterimol/B2: 2.99175  Sterimol/B3: 6.29101
  Sterimol/B4: 7.03  Sterimol/L: 17.5076 
 
 Surface and Volume Properties
  Accessible surface: 650.813  Positive charged surface: 526.873  Negative charged surface: 123.941  Volume: 372
  Hydrophobic surface: 574.911  Hydrophilic surface: 75.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.