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ASINEX-ZINC00155626

 MMsINC code: MMs00083125
Type: Neutral
Formula: C12H14O3
SMILES:   OC(=O)CCC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C12H14O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.39731  SlogP: 2.35094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210063  Sterimol/B1: 2.50595  Sterimol/B2: 2.51904  Sterimol/B3: 3.01883
  Sterimol/B4: 5.7351  Sterimol/L: 14.4323 
 
 Surface and Volume Properties
  Accessible surface: 427.97  Positive charged surface: 267.512  Negative charged surface: 160.458  Volume: 202.375
  Hydrophobic surface: 309.094  Hydrophilic surface: 118.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00083126
ASINEX-ZINC00155626