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NCID-ZINC05830427

 MMsINC code: MMs02503649
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)=144.699 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: 0.147307  Sterimol/B1: 3.04876  Sterimol/B2: 3.47486  Sterimol/B3: 3.82709
  Sterimol/B4: 6.64538  Sterimol/L: 12.8657 
 
 Surface and Volume Properties
  Accessible surface: 499.719  Positive charged surface: 412.303  Negative charged surface: 87.4152  Volume: 290.625
  Hydrophobic surface: 213.711  Hydrophilic surface: 286.008
 
 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


MMs02503650
NCID-ZINC05830427