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NCID-ZINC05830376

 MMsINC code: MMs02503647
Type: Neutral
Formula: C13H25NO9
SMILES:   O1C(CC2NC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C13H25NO9/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/h4-22H,1-3H2/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)=155.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.341 g/mol  logS: 1.62075  SlogP: -5.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150794  Sterimol/B1: 2.95602  Sterimol/B2: 3.45447  Sterimol/B3: 3.76972
  Sterimol/B4: 6.73067  Sterimol/L: 12.8973 
 
 Surface and Volume Properties
  Accessible surface: 497.346  Positive charged surface: 410.254  Negative charged surface: 87.0921  Volume: 289
  Hydrophobic surface: 218.43  Hydrophilic surface: 278.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02503648
NCID-ZINC05830376