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NCID-ZINC05022002

 MMsINC code: MMs02428746
Type: Neutral
Formula: C22H39NO2
SMILES:   O1CCN(CC1)C(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI:   InChI=1/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-18-20-25-21-19-23/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-

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Potential Energy
Epot(MMFF94)=72.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.559 g/mol  logS: -7.13104  SlogP: 5.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282261  Sterimol/B1: 2.35942  Sterimol/B2: 3.04774  Sterimol/B3: 4.70699
  Sterimol/B4: 10.7828  Sterimol/L: 22.3491 
 
 Surface and Volume Properties
  Accessible surface: 772.892  Positive charged surface: 626.924  Negative charged surface: 145.968  Volume: 398.5
  Hydrophobic surface: 659.548  Hydrophilic surface: 113.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.