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PUBCHEM-ZINC05701135

 MMsINC code: MMs03353327
Type: Neutral
Formula: C5H11NO4
SMILES:   O(CCOC)C(=O)NCO
InChI:   InChI=1/C5H11NO4/c1-9-2-3-10-5(8)6-4-7/h7H,2-4H2,1H3,(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 0.51447  SlogP: -0.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510605  Sterimol/B1: 2.39079  Sterimol/B2: 2.53313  Sterimol/B3: 3.00654
  Sterimol/B4: 4.58296  Sterimol/L: 12.5095 
 
 Surface and Volume Properties
  Accessible surface: 362.828  Positive charged surface: 301.864  Negative charged surface: 60.9637  Volume: 137.875
  Hydrophobic surface: 212.25  Hydrophilic surface: 150.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.