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PUBCHEM-ZINC05600411

 MMsINC code: MMs03320344
Type: Ionized
Formula: C14H26NO8+
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C2[NH+](CC(O)C2O)CCC1
InChI:   InChI=1/C14H25NO8/c16-5-8-11(19)12(20)13(21)14(23-8)22-7-2-1-3-15-4-6(17)10(18)9(7)15/h6-14,16-21H,1-5H2/p+1/t6-,7-,8+,9-,10-,11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.361 g/mol  logS: 0.73513  SlogP: -5.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103274  Sterimol/B1: 2.43704  Sterimol/B2: 3.34646  Sterimol/B3: 3.78885
  Sterimol/B4: 7.20895  Sterimol/L: 13.5573 
 
 Surface and Volume Properties
  Accessible surface: 525.094  Positive charged surface: 414.093  Negative charged surface: 111.002  Volume: 296.375
  Hydrophobic surface: 296.23  Hydrophilic surface: 228.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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MMs03320343
PUBCHEM-ZINC05600411