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CHEMBRIDGE-ZINC00235268

 MMsINC code: MMs00597187
Type: Tautomer
Formula: C15H21NO2
SMILES:   OC1(CCCCC1)/C(=N/O)/CCc1ccccc1
InChI:   InChI=1/C15H21NO2/c17-15(11-5-2-6-12-15)14(16-18)10-9-13-7-3-1-4-8-13/h1,3-4,7-8,17-18H,2,5-6,9-12H2/b16-14-

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Potential Energy
Epot(MMFF94)=70.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.717  SlogP: 3.14457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140535  Sterimol/B1: 2.96558  Sterimol/B2: 3.61492  Sterimol/B3: 3.67094
  Sterimol/B4: 6.66986  Sterimol/L: 13.8858 
 
 Surface and Volume Properties
  Accessible surface: 494.292  Positive charged surface: 341.504  Negative charged surface: 152.788  Volume: 257.375
  Hydrophobic surface: 413.185  Hydrophilic surface: 81.107
 
 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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Parent related molecule:


MMs00597186
CHEMBRIDGE-ZINC00235268