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CHEMBRIDGE-ZINC02822316

 MMsINC code: MMs00719208
Type: Ionized
Formula: C16H28NO4+
SMILES:   O(CCOCC[NH2+]C(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/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.403 g/mol  logS: -2.2774  SlogP: 1.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918661  Sterimol/B1: 3.18155  Sterimol/B2: 3.31804  Sterimol/B3: 4.27428
  Sterimol/B4: 7.23232  Sterimol/L: 14.6483 
 
 Surface and Volume Properties
  Accessible surface: 567.09  Positive charged surface: 485.797  Negative charged surface: 81.2934  Volume: 316.125
  Hydrophobic surface: 515.025  Hydrophilic surface: 52.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00719207
CHEMBRIDGE-ZINC02822316