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NCID-ZINC01713139

 MMsINC code: MMs02339713
Type: Ionized
Formula: C13H24NO2+
SMILES:   O=C(CC1[NH2+]C(CCC1)CC(=O)CC)CC
InChI:   InChI=1/C13H23NO2/c1-3-12(15)8-10-6-5-7-11(14-10)9-13(16)4-2/h10-11,14H,3-9H2,1-2H3/p+1/t10-,11+

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Potential Energy
Epot(MMFF94)=-2.99953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.34 g/mol  logS: -0.93204  SlogP: 1.2093  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730426  Sterimol/B1: 2.0133  Sterimol/B2: 2.87809  Sterimol/B3: 3.12016
  Sterimol/B4: 9.05323  Sterimol/L: 12.5215 
 
 Surface and Volume Properties
  Accessible surface: 487.299  Positive charged surface: 389.547  Negative charged surface: 97.7528  Volume: 249.75
  Hydrophobic surface: 402.727  Hydrophilic surface: 84.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02339712
NCID-ZINC01713139