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NCID-ZINC01612317

 MMsINC code: MMs02262721
Type: Ionized
Formula: C18H17O6-
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)[O-])\c1ccc(O)cc1
InChI:   InChI=1/C18H18O6/c1-22-15-9-11(10-16(23-2)17(15)24-3)8-14(18(20)21)12-4-6-13(19)7-5-12/h4-10,19H,1-3H3,(H,20,21)/p-1/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.328 g/mol  logS: -3.68723  SlogP: 1.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761973  Sterimol/B1: 2.2205  Sterimol/B2: 4.02486  Sterimol/B3: 4.40782
  Sterimol/B4: 9.44318  Sterimol/L: 17.0133 
 
 Surface and Volume Properties
  Accessible surface: 581.957  Positive charged surface: 401.482  Negative charged surface: 180.475  Volume: 308.125
  Hydrophobic surface: 451.693  Hydrophilic surface: 130.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02262720
NCID-ZINC01612317