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ASINEX-ZINC01766311

 MMsINC code: MMs00256540
Type: Neutral
Formula: C12H14O3
SMILES:   OC(=O)CCC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H14O3/c1-8-3-4-10(7-9(8)2)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)=34.4824 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: 0.01788  Sterimol/B1: 2.37873  Sterimol/B2: 2.51199  Sterimol/B3: 2.89699
  Sterimol/B4: 5.25237  Sterimol/L: 14.4355 
 
 Surface and Volume Properties
  Accessible surface: 430.915  Positive charged surface: 257.005  Negative charged surface: 173.91  Volume: 203.5
  Hydrophobic surface: 300.711  Hydrophilic surface: 130.204
 
 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


MMs00256541
ASINEX-ZINC01766311