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CHEMDIV-ZINC00185891

 MMsINC code: MMs00836729
Type: Neutral
Formula: C18H20O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OC)CCC
InChI:   InChI=1/C18H20O4/c1-3-4-13-7-10-16(17(11-13)21-2)22-12-14-5-8-15(9-6-14)18(19)20/h5-11H,3-4,12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.7273  SlogP: 4.19127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476003  Sterimol/B1: 3.07907  Sterimol/B2: 3.30461  Sterimol/B3: 4.17038
  Sterimol/B4: 6.61279  Sterimol/L: 19.0443 
 
 Surface and Volume Properties
  Accessible surface: 584.326  Positive charged surface: 390.289  Negative charged surface: 194.038  Volume: 299.625
  Hydrophobic surface: 447.895  Hydrophilic surface: 136.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00836730
CHEMDIV-ZINC00185891