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NCID-ZINC01612315

 MMsINC code: MMs02262719
Type: Neutral
Formula: C18H20O5
SMILES:   O(C)c1c(OC)cc(cc1O)\C=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H20O5/c1-20-15-8-7-12(10-16(15)21-2)5-6-13-9-14(19)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -4.09863  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134436  Sterimol/B1: 2.52385  Sterimol/B2: 2.85584  Sterimol/B3: 2.97079
  Sterimol/B4: 7.54544  Sterimol/L: 17.8826 
 
 Surface and Volume Properties
  Accessible surface: 600.708  Positive charged surface: 458.043  Negative charged surface: 142.665  Volume: 308.875
  Hydrophobic surface: 524.723  Hydrophilic surface: 75.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.