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NCID-ZINC04995531

 MMsINC code: MMs02426154
Type: Ionized
Formula: C13H18NO2-
SMILES:   O=C([O-])C1CC(CC=C1)C(CCCC)C#N
InChI:   InChI=1/C13H19NO2/c1-2-3-5-12(9-14)10-6-4-7-11(8-10)13(15)16/h4,7,10-12H,2-3,5-6,8H2,1H3,(H,15,16)/p-1/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=27.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.292 g/mol  logS: -2.73816  SlogP: 1.64868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694037  Sterimol/B1: 3.00819  Sterimol/B2: 3.64404  Sterimol/B3: 4.18098
  Sterimol/B4: 5.48624  Sterimol/L: 13.8787 
 
 Surface and Volume Properties
  Accessible surface: 459.965  Positive charged surface: 288.849  Negative charged surface: 171.116  Volume: 233.75
  Hydrophobic surface: 275.914  Hydrophilic surface: 184.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02426153
NCID-ZINC04995531