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ASINEX-ZINC02116201

 MMsINC code: MMs00263936
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)c1cccc(C(O)=O)c1CCCC
InChI:   InChI=1/C12H14O4/c1-2-3-5-8-9(11(13)14)6-4-7-10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -3.34326  SlogP: 2.42557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979975  Sterimol/B1: 2.10234  Sterimol/B2: 3.86977  Sterimol/B3: 5.75866
  Sterimol/B4: 5.77665  Sterimol/L: 12.4152 
 
 Surface and Volume Properties
  Accessible surface: 428.778  Positive charged surface: 276.111  Negative charged surface: 152.667  Volume: 211.125
  Hydrophobic surface: 245.94  Hydrophilic surface: 182.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00263937
ASINEX-ZINC02116201