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NCID-ZINC05352675

 MMsINC code: MMs02454435
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(O)C(O)C(N)C1O
InChI:   InChI=1/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321293  Sterimol/B1: 3.10263  Sterimol/B2: 3.5104  Sterimol/B3: 3.97028
  Sterimol/B4: 5.05308  Sterimol/L: 8.85659 
 
 Surface and Volume Properties
  Accessible surface: 332.51  Positive charged surface: 261.573  Negative charged surface: 70.9371  Volume: 145.625
  Hydrophobic surface: 133.249  Hydrophilic surface: 199.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02454436
NCID-ZINC05352675