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PUBCHEM-ZINC06882743

 MMsINC code: MMs03886706
Type: Neutral
Formula: C14H19NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1ccccc1)C(O)=O
InChI:   InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)11(16)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -2.38276  SlogP: 1.7934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778489  Sterimol/B1: 2.10957  Sterimol/B2: 3.24131  Sterimol/B3: 5.12656
  Sterimol/B4: 5.19549  Sterimol/L: 15.6789 
 
 Surface and Volume Properties
  Accessible surface: 512.814  Positive charged surface: 315.562  Negative charged surface: 197.251  Volume: 265.25
  Hydrophobic surface: 321.661  Hydrophilic surface: 191.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03886707
PUBCHEM-ZINC06882743