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PUBCHEM-ZINC05561155

 MMsINC code: MMs03307292
Type: Neutral
Formula: C16H29NO2
SMILES:   O1CCNC(CCCC\C=C\CCCC1=O)CCC
InChI:   InChI=1/C16H29NO2/c1-2-10-15-11-8-6-4-3-5-7-9-12-16(18)19-14-13-17-15/h3,5,15,17H,2,4,6-14H2,1H3/b5-3+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.413 g/mol  logS: -2.8577  SlogP: 3.5884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118119  Sterimol/B1: 2.38236  Sterimol/B2: 4.58736  Sterimol/B3: 5.22193
  Sterimol/B4: 5.51675  Sterimol/L: 14.4586 
 
 Surface and Volume Properties
  Accessible surface: 511.983  Positive charged surface: 399.057  Negative charged surface: 112.926  Volume: 296.375
  Hydrophobic surface: 431.747  Hydrophilic surface: 80.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03307293
PUBCHEM-ZINC05561155