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ASINEX-ZINC01733058

 MMsINC code: MMs00255955
Type: Neutral
Formula: C11H14O4
SMILES:   O(C(CC)C(O)=O)c1ccccc1OC
InChI:   InChI=1/C11H14O4/c1-3-8(11(12)13)15-10-7-5-4-6-9(10)14-2/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -2.01046  SlogP: 1.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162886  Sterimol/B1: 2.44129  Sterimol/B2: 3.40897  Sterimol/B3: 4.57324
  Sterimol/B4: 5.82274  Sterimol/L: 11.2881 
 
 Surface and Volume Properties
  Accessible surface: 419.634  Positive charged surface: 281.258  Negative charged surface: 138.376  Volume: 200.875
  Hydrophobic surface: 293.825  Hydrophilic surface: 125.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00255956
ASINEX-ZINC01733058