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CHEMDIV-ZINC00207866

 MMsINC code: MMs00839907
Type: Neutral
Formula: C17H18O6
SMILES:   O(CC(O)COc1ccc(OC)cc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H18O6/c1-21-14-6-8-16(9-7-14)23-11-13(18)10-22-15-4-2-12(3-5-15)17(19)20/h2-9,13,18H,10-11H2,1H3,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.325 g/mol  logS: -3.09722  SlogP: 2.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113772  Sterimol/B1: 2.28423  Sterimol/B2: 2.37426  Sterimol/B3: 3.31042
  Sterimol/B4: 6.54477  Sterimol/L: 19.9792 
 
 Surface and Volume Properties
  Accessible surface: 597.983  Positive charged surface: 384.487  Negative charged surface: 213.496  Volume: 296.375
  Hydrophobic surface: 434.222  Hydrophilic surface: 163.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00839908
CHEMDIV-ZINC00207866