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ALFAAESAR-ZINC04806310

 MMsINC code: MMs00025050
Type: Neutral
Formula: C13H17NO4
SMILES:   OC(=O)CCN(CCC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO4/c1-10-2-4-11(5-3-10)14(8-6-12(15)16)9-7-13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.54173  SlogP: 1.75082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856968  Sterimol/B1: 2.88555  Sterimol/B2: 2.88841  Sterimol/B3: 6.40204
  Sterimol/B4: 6.40649  Sterimol/L: 11.507 
 
 Surface and Volume Properties
  Accessible surface: 488.935  Positive charged surface: 296.172  Negative charged surface: 192.763  Volume: 240.625
  Hydrophobic surface: 284.45  Hydrophilic surface: 204.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00025051
ALFAAESAR-ZINC04806310