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PUBCHEM-ZINC04795480

 MMsINC code: MMs03172286
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C13H17NO3/c1-9-6-10(2)8-11(7-9)14-12(15)4-3-5-13(16)17/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.49626  SlogP: 2.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259228  Sterimol/B1: 2.30763  Sterimol/B2: 2.38181  Sterimol/B3: 3.41829
  Sterimol/B4: 6.57825  Sterimol/L: 16.1864 
 
 Surface and Volume Properties
  Accessible surface: 490.554  Positive charged surface: 320.538  Negative charged surface: 170.016  Volume: 235.375
  Hydrophobic surface: 350.658  Hydrophilic surface: 139.896
 
 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


MMs03172287
PUBCHEM-ZINC04795480