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ACROSORGANICS-ZINC02510087

 MMsINC code: MMs00013728
Type: Neutral
Formula: C6H15NO4
SMILES:   OCC(NCCO)(CO)CO
InChI:   InChI=1/C6H15NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-11H,1-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.189 g/mol  logS: 1.45268  SlogP: -2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243596  Sterimol/B1: 2.86065  Sterimol/B2: 3.7846  Sterimol/B3: 4.28525
  Sterimol/B4: 4.73408  Sterimol/L: 10.5825 
 
 Surface and Volume Properties
  Accessible surface: 358.905  Positive charged surface: 307.407  Negative charged surface: 51.4982  Volume: 157.625
  Hydrophobic surface: 167.36  Hydrophilic surface: 191.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00013729
ACROSORGANICS-ZINC02510087