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CHEMBRIDGE-ZINC02822317

 MMsINC code: MMs00719209
Type: Neutral
Formula: C16H27NO4
SMILES:   O(CCOCCNC(CC)C)c1c(OC)cccc1OC
InChI:   InChI=1/C16H27NO4/c1-5-13(2)17-9-10-20-11-12-21-16-14(18-3)7-6-8-15(16)19-4/h6-8,13,17H,5,9-12H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -2.30179  SlogP: 2.4873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503922  Sterimol/B1: 2.29171  Sterimol/B2: 4.37981  Sterimol/B3: 4.66884
  Sterimol/B4: 5.64982  Sterimol/L: 16.2721 
 
 Surface and Volume Properties
  Accessible surface: 600.96  Positive charged surface: 497.93  Negative charged surface: 103.03  Volume: 312.375
  Hydrophobic surface: 542.046  Hydrophilic surface: 58.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00719210
CHEMBRIDGE-ZINC02822317