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IBS-ZINC00188609

 MMsINC code: MMs01731795
Type: Neutral
Formula: C15H23NO2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\O)C(C)(C)C
InChI:   InChI=1/C15H23NO2/c1-14(2,3)11-7-10(9-16-18)8-12(13(11)17)15(4,5)6/h7-9,17-18H,1-6H3/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -4.25652  SlogP: 3.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148207  Sterimol/B1: 3.60559  Sterimol/B2: 3.64621  Sterimol/B3: 5.63174
  Sterimol/B4: 5.80207  Sterimol/L: 11.9115 
 
 Surface and Volume Properties
  Accessible surface: 493.471  Positive charged surface: 329.948  Negative charged surface: 163.523  Volume: 266
  Hydrophobic surface: 284.152  Hydrophilic surface: 209.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.