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ENAMINE-ZINC03218496

 MMsINC code: MMs01311862
Type: Neutral
Formula: C18H25NO2
SMILES:   OC(=O)CCCCCCCCC#CC#CCCCCC#N
InChI:   InChI=1/C18H25NO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h2,4,6,8-16H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=1.49481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -5.46967  SlogP: 4.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00897008  Sterimol/B1: 2.37493  Sterimol/B2: 2.37593  Sterimol/B3: 3.22558
  Sterimol/B4: 3.69814  Sterimol/L: 26.9587 
 
 Surface and Volume Properties
  Accessible surface: 678.505  Positive charged surface: 453.893  Negative charged surface: 168.338  Volume: 319.875
  Hydrophobic surface: 464.428  Hydrophilic surface: 214.077
 
 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


MMs01311863
ENAMINE-ZINC03218496