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ASINEX-ZINC04728585

 MMsINC code: MMs00366766
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(C(C)c1ccccc1)CC(O)=O
InChI:   InChI=1/C12H14O4/c1-8(9-5-3-2-4-6-9)10(12(15)16)7-11(13)14/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)/t8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.56521  SlogP: 1.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196565  Sterimol/B1: 2.06989  Sterimol/B2: 3.64871  Sterimol/B3: 3.9473
  Sterimol/B4: 7.5188  Sterimol/L: 11.8563 
 
 Surface and Volume Properties
  Accessible surface: 419.115  Positive charged surface: 254.75  Negative charged surface: 164.365  Volume: 211.25
  Hydrophobic surface: 241.59  Hydrophilic surface: 177.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00366767
ASINEX-ZINC04728585