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PUBCHEM-ZINC05157489

 MMsINC code: MMs03213940
Type: Neutral
Formula: C19H27NO
SMILES:   OC1CCCC2(NC(CCC2)CCC=C=C)C1\C=C/C#C
InChI:   InChI=1/C19H27NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h2,5-6,12,16-18,20-21H,1,7-11,13-15H2/b12-6-/t16-,17+,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=57.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.431 g/mol  logS: -3.25141  SlogP: 3.33901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21248  Sterimol/B1: 3.03729  Sterimol/B2: 5.60818  Sterimol/B3: 5.65638
  Sterimol/B4: 5.76676  Sterimol/L: 15.0861 
 
 Surface and Volume Properties
  Accessible surface: 558.597  Positive charged surface: 356.402  Negative charged surface: 202.195  Volume: 316.75
  Hydrophobic surface: 457.916  Hydrophilic surface: 100.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03213941
PUBCHEM-ZINC05157489