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NCID-ZINC01634188

 MMsINC code: MMs02278257
Type: Ionized
Formula: C13H30N2O3+2
SMILES:   O(CC[NH+](CC)CC)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C13H28N2O3/c1-5-14(6-2)9-11-17-13(16)18-12-10-15(7-3)8-4/h5-12H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.394 g/mol  logS: -1.13137  SlogP: -1.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979184  Sterimol/B1: 3.19776  Sterimol/B2: 3.58633  Sterimol/B3: 4.68947
  Sterimol/B4: 6.06017  Sterimol/L: 15.0504 
 
 Surface and Volume Properties
  Accessible surface: 580.651  Positive charged surface: 467.507  Negative charged surface: 113.144  Volume: 292.75
  Hydrophobic surface: 414.169  Hydrophilic surface: 166.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02278256
NCID-ZINC01634188