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CHEMBRIDGE-ZINC02494460

 MMsINC code: MMs00711237
Type: Ionized
Formula: C12H25N2O3+
SMILES:   O(CC)C(=O)N1CCC([NH2+]CCCOC)CC1
InChI:   InChI=1/C12H24N2O3/c1-3-17-12(15)14-8-5-11(6-9-14)13-7-4-10-16-2/h11,13H,3-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-5.25529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.343 g/mol  logS: -0.70049  SlogP: 0.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385198  Sterimol/B1: 2.16406  Sterimol/B2: 2.81934  Sterimol/B3: 3.80184
  Sterimol/B4: 6.66451  Sterimol/L: 18.2553 
 
 Surface and Volume Properties
  Accessible surface: 536.429  Positive charged surface: 466.264  Negative charged surface: 70.1648  Volume: 260.875
  Hydrophobic surface: 443.589  Hydrophilic surface: 92.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00711236
CHEMBRIDGE-ZINC02494460