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NCID-ZINC04759177

 MMsINC code: MMs02401222
Type: Ionized
Formula: C12H24NO5+
SMILES:   O1C(OCC1C([NH3+])C(O)C1OC(OC1)(C)C)(C)C
InChI:   InChI=1/C12H23NO5/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/h7-10,14H,5-6,13H2,1-4H3/p+1/t7-,8+,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.326 g/mol  logS: -1.34397  SlogP: -0.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119991  Sterimol/B1: 2.22428  Sterimol/B2: 3.5647  Sterimol/B3: 4.42441
  Sterimol/B4: 4.83853  Sterimol/L: 14.4165 
 
 Surface and Volume Properties
  Accessible surface: 497.933  Positive charged surface: 391.265  Negative charged surface: 106.668  Volume: 256
  Hydrophobic surface: 330.869  Hydrophilic surface: 167.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02401221
NCID-ZINC04759177