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NCID-ZINC01863680

 MMsINC code: MMs02374606
Type: Neutral
Formula: C23H24O8
SMILES:   O(C)c1cc(cc(OC)c1O)\C=C\C(=O)\C=C(/O)\C=C\c1cc(OC)c(O)c(OC)c
1
InChI:   InChI=1/C23H24O8/c1-28-18-9-14(10-19(29-2)22(18)26)5-7-16(24)13-17(25)8-6-15-11-20(30-3)23(27)21(12-15)31-4/h5-13,24,26-27H,1-4H3/b7-5+,8-6+,16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.437 g/mol  logS: -4.12685  SlogP: 3.8698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00611565  Sterimol/B1: 1.98815  Sterimol/B2: 2.41984  Sterimol/B3: 3.10174
  Sterimol/B4: 8.73767  Sterimol/L: 21.784 
 
 Surface and Volume Properties
  Accessible surface: 755.68  Positive charged surface: 547.548  Negative charged surface: 208.131  Volume: 397.875
  Hydrophobic surface: 571.25  Hydrophilic surface: 184.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.