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PUBCHEM-ZINC04566611

 MMsINC code: MMs03135289
Type: Neutral
Formula: C8H19NO5
SMILES:   OC(C(O)C(O)CO)C(O)CN(C)C
InChI:   InChI=1/C8H19NO5/c1-9(2)3-5(11)7(13)8(14)6(12)4-10/h5-8,10-14H,3-4H2,1-2H3/t5-,6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.242 g/mol  logS: 1.52427  SlogP: -3.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629917  Sterimol/B1: 2.09989  Sterimol/B2: 3.01941  Sterimol/B3: 3.35426
  Sterimol/B4: 4.88919  Sterimol/L: 14.2068 
 
 Surface and Volume Properties
  Accessible surface: 423.908  Positive charged surface: 344.463  Negative charged surface: 79.4445  Volume: 202
  Hydrophobic surface: 240.214  Hydrophilic surface: 183.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03135290
PUBCHEM-ZINC04566611