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PUBCHEM-ZINC03750832

 MMsINC code: MMs03070052
Type: Neutral
Formula: C16H18O4
SMILES:   O(CC)c1cc(OCC)c2c(cccc2)c1CC(O)=O
InChI:   InChI=1/C16H18O4/c1-3-19-14-10-15(20-4-2)13(9-16(17)18)11-7-5-6-8-12(11)14/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.316 g/mol  logS: -4.04881  SlogP: 3.26427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676545  Sterimol/B1: 3.07508  Sterimol/B2: 3.24807  Sterimol/B3: 6.57733
  Sterimol/B4: 6.78314  Sterimol/L: 13.6544 
 
 Surface and Volume Properties
  Accessible surface: 523.695  Positive charged surface: 342.981  Negative charged surface: 172.044  Volume: 268.75
  Hydrophobic surface: 387.48  Hydrophilic surface: 136.215
 
 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


MMs03070053
PUBCHEM-ZINC03750832