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ASINEX-ZINC03619060

 MMsINC code: MMs00289169
Type: Neutral
Formula: C13H18O4
SMILES:   O(CC)c1cc(ccc1OCC)CCC(O)=O
InChI:   InChI=1/C13H18O4/c1-3-16-11-7-5-10(6-8-13(14)15)9-12(11)17-4-2/h5,7,9H,3-4,6,8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -2.05285  SlogP: 2.50117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535025  Sterimol/B1: 2.52099  Sterimol/B2: 2.76294  Sterimol/B3: 3.25524
  Sterimol/B4: 8.28598  Sterimol/L: 14.9945 
 
 Surface and Volume Properties
  Accessible surface: 504.894  Positive charged surface: 350.475  Negative charged surface: 154.419  Volume: 238.125
  Hydrophobic surface: 347.222  Hydrophilic surface: 157.672
 
 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


MMs00289170
ASINEX-ZINC03619060