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NCID-ZINC01704044

 MMsINC code: MMs02332945
Type: Neutral
Formula: C20H24O7
SMILES:   O(C)c1c(OC)cc(cc1OC)C(CC(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H24O7/c1-23-15-7-6-12(8-16(15)24-2)14(11-19(21)22)13-9-17(25-3)20(27-5)18(10-13)26-4/h6-10,14H,11H2,1-5H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -3.19203  SlogP: 3.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364641  Sterimol/B1: 2.14429  Sterimol/B2: 4.31841  Sterimol/B3: 7.01809
  Sterimol/B4: 9.174  Sterimol/L: 14.488 
 
 Surface and Volume Properties
  Accessible surface: 629.397  Positive charged surface: 515.786  Negative charged surface: 113.612  Volume: 355.25
  Hydrophobic surface: 506.519  Hydrophilic surface: 122.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02332946
NCID-ZINC01704044