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NANOSIN-ZINC03158394

 MMsINC code: MMs02202872
Type: Neutral
Formula: C12H23NO5
SMILES:   O1CCN(CCOCCOCC1)CC(OCC)=O
InChI:   InChI=1/C12H23NO5/c1-2-18-12(14)11-13-3-5-15-7-9-17-10-8-16-6-4-13/h2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -0.80057  SlogP: -0.0851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300923  Sterimol/B1: 2.91519  Sterimol/B2: 4.34883  Sterimol/B3: 5.65774
  Sterimol/B4: 5.8566  Sterimol/L: 12.709 
 
 Surface and Volume Properties
  Accessible surface: 470.767  Positive charged surface: 397.48  Negative charged surface: 73.2871  Volume: 252.375
  Hydrophobic surface: 391.168  Hydrophilic surface: 79.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.