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NCID-ZINC05889023

 MMsINC code: MMs02510350
Type: Neutral
Formula: C13H25NO10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1NC(CO)C(O)C(O)C1O
InChI:   InChI=1/C13H25NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/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)=151.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.34 g/mol  logS: 1.79915  SlogP: -5.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901865  Sterimol/B1: 2.3135  Sterimol/B2: 2.9367  Sterimol/B3: 4.74269
  Sterimol/B4: 7.11559  Sterimol/L: 14.4006 
 
 Surface and Volume Properties
  Accessible surface: 566.019  Positive charged surface: 457.605  Negative charged surface: 108.414  Volume: 300.625
  Hydrophobic surface: 235.528  Hydrophilic surface: 330.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02510351
NCID-ZINC05889023