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NCID-ZINC05829842

 MMsINC code: MMs02503632
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.203 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: 0.191936  Sterimol/B1: 2.84933  Sterimol/B2: 4.0407  Sterimol/B3: 4.22676
  Sterimol/B4: 6.08179  Sterimol/L: 13.3335 
 
 Surface and Volume Properties
  Accessible surface: 548.37  Positive charged surface: 444.506  Negative charged surface: 103.864  Volume: 290.25
  Hydrophobic surface: 230.458  Hydrophilic surface: 317.912
 
 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: no related molecules available.