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PUBCHEM-ZINC05600411

 MMsINC code: MMs03320343
Type: Neutral
Formula: C14H25NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C2N(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/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)=128.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.353 g/mol  logS: 0.71074  SlogP: -3.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966997  Sterimol/B1: 2.63983  Sterimol/B2: 3.58325  Sterimol/B3: 3.58671
  Sterimol/B4: 7.56108  Sterimol/L: 13.338 
 
 Surface and Volume Properties
  Accessible surface: 540.993  Positive charged surface: 460.138  Negative charged surface: 80.8554  Volume: 296
  Hydrophobic surface: 304.714  Hydrophilic surface: 236.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03320344
PUBCHEM-ZINC05600411