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NCID-ZINC04692163

 MMsINC code: MMs02393784
Type: Neutral
Formula: C6H15NO5
SMILES:   OC(C(N)CO)C(O)C(O)CO
InChI:   InChI=1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.188 g/mol  logS: 1.7308  SlogP: -3.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123411  Sterimol/B1: 3.02833  Sterimol/B2: 3.19421  Sterimol/B3: 3.77388
  Sterimol/B4: 3.77991  Sterimol/L: 12.8374 
 
 Surface and Volume Properties
  Accessible surface: 370.051  Positive charged surface: 279.551  Negative charged surface: 90.4998  Volume: 164
  Hydrophobic surface: 117.151  Hydrophilic surface: 252.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02393785
NCID-ZINC04692163