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ASINEX-ZINC00179374

 MMsINC code: MMs00085838
Type: Neutral
Formula: C12H17NO4
SMILES:   O(C(=O)c1[nH]c(C)c(CCC(O)=O)c1C)CC
InChI:   InChI=1/C12H17NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.07661  SlogP: 1.82541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494505  Sterimol/B1: 2.8639  Sterimol/B2: 3.20921  Sterimol/B3: 4.57316
  Sterimol/B4: 4.65332  Sterimol/L: 16.1053 
 
 Surface and Volume Properties
  Accessible surface: 480.669  Positive charged surface: 319.811  Negative charged surface: 160.858  Volume: 232.625
  Hydrophobic surface: 292.644  Hydrophilic surface: 188.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00085839
ASINEX-ZINC00179374