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PUBCHEM-ZINC05133057

 MMsINC code: MMs03207991
Type: Neutral
Formula: C14H25NO9
SMILES:   OC1C(CO)C(O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
InChI:   InChI=1/C14H25NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-24H,2-3H2/t5-,6+,7+,8-,9+,10-,11+,12+,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.352 g/mol  logS: 1.57596  SlogP: -5.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126255  Sterimol/B1: 3.27826  Sterimol/B2: 4.40412  Sterimol/B3: 4.538
  Sterimol/B4: 5.24332  Sterimol/L: 13.6795 
 
 Surface and Volume Properties
  Accessible surface: 547.573  Positive charged surface: 437.327  Negative charged surface: 110.246  Volume: 302.5
  Hydrophobic surface: 189.343  Hydrophilic surface: 358.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs03207992
PUBCHEM-ZINC05133057