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PUBCHEM-ZINC05591470

 MMsINC code: MMs03316023
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(CCC)C
InChI:   InChI=1/C12H24N2O2/c1-3-4-11(2)12(15)13-5-6-14-7-9-16-10-8-14/h11H,3-10H2,1-2H3,(H,13,15)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.36943  SlogP: -0.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563956  Sterimol/B1: 2.7792  Sterimol/B2: 2.92933  Sterimol/B3: 4.2325
  Sterimol/B4: 5.2407  Sterimol/L: 16.2582 
 
 Surface and Volume Properties
  Accessible surface: 506.006  Positive charged surface: 423.253  Negative charged surface: 82.7529  Volume: 252.625
  Hydrophobic surface: 387.507  Hydrophilic surface: 118.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03316022
PUBCHEM-ZINC05591470