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NCID-ZINC05157112

 MMsINC code: MMs02444560
Type: Ionized
Formula: C14H26NO8+
SMILES:   OC1C(O)C(CC([NH2+]C2C=C(CO)C(O)C(O)C2O)C1O)CO
InChI:   InChI=1/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/p+1/t6-,7-,8-,9+,10-,11-,12-,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.361 g/mol  logS: 1.19604  SlogP: -5.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10069  Sterimol/B1: 3.01569  Sterimol/B2: 4.05736  Sterimol/B3: 4.28286
  Sterimol/B4: 4.98604  Sterimol/L: 14.3878 
 
 Surface and Volume Properties
  Accessible surface: 539.649  Positive charged surface: 414.906  Negative charged surface: 124.743  Volume: 296.625
  Hydrophobic surface: 224.428  Hydrophilic surface: 315.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02444559
NCID-ZINC05157112