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CHEMBRIDGE-ZINC03900506

 MMsINC code: MMs00757103
Type: Ionized
Formula: C14H29N2O4+
SMILES:   O1CCN(CCOCCOCC1)C(=O)C([NH3+])CC(C)C
InChI:   InChI=1/C14H28N2O4/c1-12(2)11-13(15)14(17)16-3-5-18-7-9-20-10-8-19-6-4-16/h12-13H,3-11,15H2,1-2H3/p+1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.396 g/mol  logS: -1.46027  SlogP: -0.465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10477  Sterimol/B1: 3.44686  Sterimol/B2: 3.75764  Sterimol/B3: 4.09183
  Sterimol/B4: 6.69362  Sterimol/L: 15.0381 
 
 Surface and Volume Properties
  Accessible surface: 533.405  Positive charged surface: 458.314  Negative charged surface: 75.0911  Volume: 303.25
  Hydrophobic surface: 404.166  Hydrophilic surface: 129.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00757102
CHEMBRIDGE-ZINC03900506