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ASINEX-ZINC04413279

 MMsINC code: MMs00334180
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)CCc1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C14H17NO2/c1-2-9-15-10-11(7-8-14(16)17)12-5-3-4-6-13(12)15/h3-6,10H,2,7-9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.01056  SlogP: 3.33487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566106  Sterimol/B1: 2.48247  Sterimol/B2: 2.8398  Sterimol/B3: 3.05062
  Sterimol/B4: 7.47552  Sterimol/L: 14.6681 
 
 Surface and Volume Properties
  Accessible surface: 473.02  Positive charged surface: 306.602  Negative charged surface: 162.443  Volume: 240.625
  Hydrophobic surface: 340.585  Hydrophilic surface: 132.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00334181
ASINEX-ZINC04413279