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CHEMBRIDGE-ZINC03683624

MMsINC code: MMs00754407

Type: Ionized
Formula: C12H25N2O3+
SMILES:   O(CC)C(=O)N1CCC([NH2+]C(COC)C)CC1
InChI:   InChI=1/C12H24N2O3/c1-4-17-12(15)14-7-5-11(6-8-14)13-10(2)9-16-3/h10-11,13H,4-9H2,1-3H3/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=2.85322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.343 g/mol  logS: -0.82593  SlogP: 0.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789393  Sterimol/B1: 2.23134  Sterimol/B2: 2.88601  Sterimol/B3: 4.36994
  Sterimol/B4: 5.59338  Sterimol/L: 16.7804 
 
 Surface and Volume Properties
  Accessible surface: 524.875  Positive charged surface: 450.013  Negative charged surface: 74.8621  Volume: 260.25
  Hydrophobic surface: 429.94  Hydrophilic surface: 94.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00754406
CHEMBRIDGE-ZINC03683624