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NCID-ZINC01614889

 MMsINC code: MMs02264678
Type: Ionized
Formula: C12H26N2O2+2
SMILES:   O(C(C[NH+](CC)CC)C)C(=O)CC[NH+]1CC1
InChI:   InChI=1/C12H24N2O2/c1-4-13(5-2)10-11(3)16-12(15)6-7-14-8-9-14/h11H,4-10H2,1-3H3/p+2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: -0.7581  SlogP: -1.8686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158504  Sterimol/B1: 2.32186  Sterimol/B2: 2.49651  Sterimol/B3: 6.42756
  Sterimol/B4: 7.0069  Sterimol/L: 13.7518 
 
 Surface and Volume Properties
  Accessible surface: 518.687  Positive charged surface: 432.117  Negative charged surface: 86.5701  Volume: 259.25
  Hydrophobic surface: 399.357  Hydrophilic surface: 119.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02264677
NCID-ZINC01614889