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PUBCHEM-ZINC05560824

 MMsINC code: MMs03307143
Type: Ionized
Formula: C16H28NO2+
SMILES:   O1CC[NH2+]C(C\C=C\C\C=C\CCCC1=O)CCC
InChI:   InChI=1/C16H27NO2/c1-2-10-15-11-8-6-4-3-5-7-9-12-16(18)19-14-13-17-15/h3,5-6,8,15,17H,2,4,7,9-14H2,1H3/p+1/b5-3+,8-6+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=34.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -2.30229  SlogP: 2.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206033  Sterimol/B1: 2.08067  Sterimol/B2: 2.89845  Sterimol/B3: 5.96216
  Sterimol/B4: 6.65619  Sterimol/L: 12.9776 
 
 Surface and Volume Properties
  Accessible surface: 502.575  Positive charged surface: 397.94  Negative charged surface: 104.634  Volume: 298.625
  Hydrophobic surface: 396.348  Hydrophilic surface: 106.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03307142
PUBCHEM-ZINC05560824