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NCID-ZINC05600033

 MMsINC code: MMs02478833
Type: Neutral
Formula: C12H23NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(NCCC1O)CO
InChI:   InChI=1/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7+,8-,9-,10-,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.315 g/mol  logS: 1.1923  SlogP: -4.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171642  Sterimol/B1: 2.57923  Sterimol/B2: 3.23975  Sterimol/B3: 4.66457
  Sterimol/B4: 6.81944  Sterimol/L: 12.1975 
 
 Surface and Volume Properties
  Accessible surface: 497.613  Positive charged surface: 418.334  Negative charged surface: 79.2788  Volume: 269.25
  Hydrophobic surface: 261.387  Hydrophilic surface: 236.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02478834
NCID-ZINC05600033