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SIAL-ZINC04556889

 MMsINC code: MMs03922824
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(O)CN(C)C1CO
InChI:   InChI=1/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.17289  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159446  Sterimol/B1: 2.44359  Sterimol/B2: 2.90833  Sterimol/B3: 3.15172
  Sterimol/B4: 6.47104  Sterimol/L: 9.34156 
 
 Surface and Volume Properties
  Accessible surface: 355.069  Positive charged surface: 298.441  Negative charged surface: 56.6287  Volume: 163.875
  Hydrophobic surface: 183.618  Hydrophilic surface: 171.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.