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PUBCHEM-ZINC00375323

 MMsINC code: MMs02666976
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C13H17NO3/c1-2-10-5-3-6-11(9-10)14-12(15)7-4-8-13(16)17/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.53756  SlogP: 2.44237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249041  Sterimol/B1: 2.18506  Sterimol/B2: 2.39418  Sterimol/B3: 3.36236
  Sterimol/B4: 5.74888  Sterimol/L: 17.3452 
 
 Surface and Volume Properties
  Accessible surface: 484.475  Positive charged surface: 321.846  Negative charged surface: 162.63  Volume: 234.25
  Hydrophobic surface: 319.414  Hydrophilic surface: 165.061
 
 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


MMs02666977
PUBCHEM-ZINC00375323