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NCID-ZINC01581759

 MMsINC code: MMs02239016
Type: Neutral
Formula: C12H27NO4
SMILES:   O(C(OC)CCCNCCCC(OC)OC)C
InChI:   InChI=1/C12H27NO4/c1-14-11(15-2)7-5-9-13-10-6-8-12(16-3)17-4/h11-13H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.351 g/mol  logS: -0.49658  SlogP: 1.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225216  Sterimol/B1: 2.41253  Sterimol/B2: 2.75716  Sterimol/B3: 3.21635
  Sterimol/B4: 5.52319  Sterimol/L: 19.0926 
 
 Surface and Volume Properties
  Accessible surface: 570.715  Positive charged surface: 510.814  Negative charged surface: 59.901  Volume: 269.125
  Hydrophobic surface: 515.175  Hydrophilic surface: 55.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02239017
NCID-ZINC01581759