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PHARMEK-ZINC01283225

 MMsINC code: MMs02620818
Type: Neutral
Formula: C5H12N2O4
SMILES:   OCC(NC(=O)N)(CO)CO
InChI:   InChI=1/C5H12N2O4/c6-4(11)7-5(1-8,2-9)3-10/h8-10H,1-3H2,(H3,6,7,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.161 g/mol  logS: 0.8973  SlogP: -2.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330547  Sterimol/B1: 2.11192  Sterimol/B2: 4.21002  Sterimol/B3: 4.54384
  Sterimol/B4: 4.55927  Sterimol/L: 10.1983 
 
 Surface and Volume Properties
  Accessible surface: 340.347  Positive charged surface: 274.949  Negative charged surface: 65.3986  Volume: 143.625
  Hydrophobic surface: 95.0442  Hydrophilic surface: 245.3028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.