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NCID-ZINC05374120

 MMsINC code: MMs02456908
Type: Neutral
Formula: C8H17NO5
SMILES:   O1C(CO)C(OC)C(OC)C(N)C1O
InChI:   InChI=1/C8H17NO5/c1-12-6-4(3-10)14-8(11)5(9)7(6)13-2/h4-8,10-11H,3,9H2,1-2H3/t4-,5+,6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.226 g/mol  logS: 0.66569  SlogP: -1.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19568  Sterimol/B1: 2.47088  Sterimol/B2: 3.25847  Sterimol/B3: 3.48035
  Sterimol/B4: 8.25172  Sterimol/L: 11.703 
 
 Surface and Volume Properties
  Accessible surface: 405.054  Positive charged surface: 348.735  Negative charged surface: 56.3194  Volume: 193.625
  Hydrophobic surface: 240.194  Hydrophilic surface: 164.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02456909
NCID-ZINC05374120