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NCID-ZINC05830427

 MMsINC code: MMs02503650
Type: Ionized
Formula: C13H25NO9
SMILES:   O1C(CC2[NH2+]C(CO)C([O-])C(O)C2O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C13H24NO9/c15-2-5-9(18)12(21)8(17)4(14-5)1-6-10(19)13(22)11(20)7(3-16)23-6/h4-17,19-22H,1-3H2/q-1/p+1/t4-,5-,6+,7-,8+,9+,10-,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.341 g/mol  logS: 1.57362  SlogP: -5.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140198  Sterimol/B1: 3.09577  Sterimol/B2: 3.40026  Sterimol/B3: 3.51366
  Sterimol/B4: 6.25746  Sterimol/L: 13.1278 
 
 Surface and Volume Properties
  Accessible surface: 489.111  Positive charged surface: 358.836  Negative charged surface: 130.275  Volume: 288.875
  Hydrophobic surface: 239.166  Hydrophilic surface: 249.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 1
  Chiral centers: 10
 
 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:


MMs02503649
NCID-ZINC05830427