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CHEMSTAR-ZINC03156479

 MMsINC code: MMs01084668
Type: Neutral
Formula: C13H27NO4
SMILES:   O(CC(O)CN(CCO)CCO)C1CCCCC1
InChI:   InChI=1/C13H27NO4/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13/h12-13,15-17H,1-11H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.362 g/mol  logS: -0.49459  SlogP: -0.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052227  Sterimol/B1: 3.01986  Sterimol/B2: 3.62997  Sterimol/B3: 4.08823
  Sterimol/B4: 4.70468  Sterimol/L: 16.0882 
 
 Surface and Volume Properties
  Accessible surface: 536.947  Positive charged surface: 455.516  Negative charged surface: 81.4309  Volume: 269.5
  Hydrophobic surface: 409.635  Hydrophilic surface: 127.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01084669
CHEMSTAR-ZINC03156479