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APOLLO-ZINC00392932

 MMsINC code: MMs00048767
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C(C)(C)C)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.55886  SlogP: 2.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653735  Sterimol/B1: 2.51077  Sterimol/B2: 3.19155  Sterimol/B3: 4.10633
  Sterimol/B4: 4.91635  Sterimol/L: 16.1656 
 
 Surface and Volume Properties
  Accessible surface: 501.152  Positive charged surface: 317.45  Negative charged surface: 183.702  Volume: 243.75
  Hydrophobic surface: 296.811  Hydrophilic surface: 204.341
 
 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


MMs00048768
APOLLO-ZINC00392932