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CHEMBRIDGE-ZINC03003276

 MMsINC code: MMs00751191
Type: Neutral
Formula: C16H27NO3
SMILES:   O(CCOCCNCCCC)c1cc(OCC)ccc1
InChI:   InChI=1/C16H27NO3/c1-3-5-9-17-10-11-18-12-13-20-16-8-6-7-15(14-16)19-4-2/h6-8,14,17H,3-5,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.76663  SlogP: 2.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769964  Sterimol/B1: 2.31889  Sterimol/B2: 3.52699  Sterimol/B3: 4.85418
  Sterimol/B4: 8.27893  Sterimol/L: 18.2969 
 
 Surface and Volume Properties
  Accessible surface: 642.126  Positive charged surface: 502.161  Negative charged surface: 139.965  Volume: 305.5
  Hydrophobic surface: 561.924  Hydrophilic surface: 80.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00751192
CHEMBRIDGE-ZINC03003276