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NCID-ZINC01726648

 MMsINC code: MMs02350358
Type: Neutral
Formula: C6H13NO4
SMILES:   OCC(NC(=O)C)(CO)CO
InChI:   InChI=1/C6H13NO4/c1-5(11)7-6(2-8,3-9)4-10/h8-10H,2-4H2,1H3,(H,7,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.83715  SlogP: -2.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286969  Sterimol/B1: 2.77176  Sterimol/B2: 3.62308  Sterimol/B3: 4.50939
  Sterimol/B4: 4.59466  Sterimol/L: 10.3713 
 
 Surface and Volume Properties
  Accessible surface: 349.947  Positive charged surface: 271.51  Negative charged surface: 78.4363  Volume: 151.5
  Hydrophobic surface: 180.188  Hydrophilic surface: 169.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.