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ASINEX-ZINC00376463

 MMsINC code: MMs00126247
Type: Ionized
Formula: C11H15O4-
SMILES:   o1c(C(C)(C)C)c(CO)c(C(=O)[O-])c1C
InChI:   InChI=1/C11H16O4/c1-6-8(10(13)14)7(5-12)9(15-6)11(2,3)4/h12H,5H2,1-4H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.237 g/mol  logS: -2.21649  SlogP: 1.00772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152266  Sterimol/B1: 2.39995  Sterimol/B2: 3.63608  Sterimol/B3: 3.67557
  Sterimol/B4: 7.21674  Sterimol/L: 11.021 
 
 Surface and Volume Properties
  Accessible surface: 408.171  Positive charged surface: 245.202  Negative charged surface: 162.969  Volume: 205.375
  Hydrophobic surface: 246.284  Hydrophilic surface: 161.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00126246
ASINEX-ZINC00376463