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APOLLO-ZINC01494949

 MMsINC code: MMs00049280
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C(C)(C)C)C(=O)Nc1cc(ccc1)CC(O)=O
InChI:   InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(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)=51.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.67629  SlogP: 2.66067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579084  Sterimol/B1: 2.09302  Sterimol/B2: 3.77172  Sterimol/B3: 4.71284
  Sterimol/B4: 4.87354  Sterimol/L: 15.6713 
 
 Surface and Volume Properties
  Accessible surface: 495.216  Positive charged surface: 320.875  Negative charged surface: 174.34  Volume: 241.75
  Hydrophobic surface: 301.589  Hydrophilic surface: 193.627
 
 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


MMs00049281
APOLLO-ZINC01494949