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NCID-ZINC05766809

 MMsINC code: MMs02497009
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)=143.493 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: 0.175364  Sterimol/B1: 2.37889  Sterimol/B2: 2.47317  Sterimol/B3: 5.98757
  Sterimol/B4: 8.29263  Sterimol/L: 15.1121 
 
 Surface and Volume Properties
  Accessible surface: 560.832  Positive charged surface: 452.247  Negative charged surface: 108.585  Volume: 305
  Hydrophobic surface: 490.492  Hydrophilic surface: 70.34
 
 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.