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PUBCHEM-ZINC02143646

 MMsINC code: MMs02876471
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)NCCc1ccccc1
InChI:   InChI=1/C13H17NO3/c15-12(7-4-8-13(16)17)14-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.55393  SlogP: 1.60017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467342  Sterimol/B1: 2.79051  Sterimol/B2: 3.61679  Sterimol/B3: 3.62838
  Sterimol/B4: 4.06266  Sterimol/L: 17.964 
 
 Surface and Volume Properties
  Accessible surface: 497.913  Positive charged surface: 323.381  Negative charged surface: 174.531  Volume: 236.25
  Hydrophobic surface: 352.312  Hydrophilic surface: 145.601
 
 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


MMs02876472
PUBCHEM-ZINC02143646