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ASINEX-ZINC00297334

 MMsINC code: MMs00112533
Type: Neutral
Formula: C16H17NO2
SMILES:   O=C1CC(CC(=O)C1c1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C16H17NO2/c1-16(2)7-13(18)15(14(19)8-16)11-9-17-12-6-4-3-5-10(11)12/h3-6,9,15,17H,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.39196  SlogP: 3.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860336  Sterimol/B1: 2.62525  Sterimol/B2: 3.86272  Sterimol/B3: 3.91804
  Sterimol/B4: 5.43768  Sterimol/L: 13.6672 
 
 Surface and Volume Properties
  Accessible surface: 465.474  Positive charged surface: 247.113  Negative charged surface: 212.397  Volume: 251.125
  Hydrophobic surface: 319.354  Hydrophilic surface: 146.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00112534
ASINEX-ZINC00297334