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NCID-ZINC01667836

 MMsINC code: MMs02303943
Type: Neutral
Formula: C11H22N2O3
SMILES:   O(C(=O)CCOCCN1CC1)CCN(C)C
InChI:   InChI=1/C11H22N2O3/c1-12(2)6-10-16-11(14)3-8-15-9-7-13-4-5-13/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: 0.03211  SlogP: -0.1865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427837  Sterimol/B1: 2.44834  Sterimol/B2: 3.48093  Sterimol/B3: 4.40232
  Sterimol/B4: 4.5778  Sterimol/L: 16.798 
 
 Surface and Volume Properties
  Accessible surface: 532.206  Positive charged surface: 446.431  Negative charged surface: 85.7757  Volume: 244.25
  Hydrophobic surface: 483.021  Hydrophilic surface: 49.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02303944
NCID-ZINC01667836