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PUBCHEM-ZINC05552021

 MMsINC code: MMs03304976
Type: Neutral
Formula: C15H23NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c(COC)c(cnc1C)CO
InChI:   InChI=1/C15H23NO8/c1-7-14(9(6-22-2)8(4-17)3-16-7)24-15-13(21)12(20)11(19)10(5-18)23-15/h3,10-13,15,17-21H,4-6H2,1-2H3/t10-,11+,12+,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=126.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.348 g/mol  logS: 0.26022  SlogP: -1.25978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128915  Sterimol/B1: 2.38092  Sterimol/B2: 3.71781  Sterimol/B3: 4.03726
  Sterimol/B4: 8.91276  Sterimol/L: 13.8395 
 
 Surface and Volume Properties
  Accessible surface: 535.333  Positive charged surface: 426.73  Negative charged surface: 108.604  Volume: 307.625
  Hydrophobic surface: 309.145  Hydrophilic surface: 226.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.