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CHEMBRIDGE-ZINC03683625

 MMsINC code: MMs00754409
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-/m1/s1

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Potential Energy
Epot(MMFF94)=2.85247 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: 0.0789641  Sterimol/B1: 2.22936  Sterimol/B2: 2.88666  Sterimol/B3: 4.37055
  Sterimol/B4: 5.59641  Sterimol/L: 16.7804 
 
 Surface and Volume Properties
  Accessible surface: 527.538  Positive charged surface: 451.756  Negative charged surface: 75.7819  Volume: 260.25
  Hydrophobic surface: 431.272  Hydrophilic surface: 96.266
 
 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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Parent related molecule:


MMs00754408
CHEMBRIDGE-ZINC03683625