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PUBCHEM-ZINC05701312

 MMsINC code: MMs03353442
Type: Neutral
Formula: C13H25NO9
SMILES:   O1C(CN2CC(O)C(O)C(O)C2CO)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C13H25NO9/c1-22-13-12(21)11(20)10(19)7(23-13)3-14-2-6(16)9(18)8(17)5(14)4-15/h5-13,15-21H,2-4H2,1H3/t5-,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)=168.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.341 g/mol  logS: 1.46566  SlogP: -4.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119791  Sterimol/B1: 2.47236  Sterimol/B2: 3.00462  Sterimol/B3: 3.73802
  Sterimol/B4: 8.05266  Sterimol/L: 13.4402 
 
 Surface and Volume Properties
  Accessible surface: 523.384  Positive charged surface: 446.463  Negative charged surface: 76.9212  Volume: 292.25
  Hydrophobic surface: 262.935  Hydrophilic surface: 260.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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


MMs03353443
PUBCHEM-ZINC05701312