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PUBCHEM-ZINC05884073

 MMsINC code: MMs03427839
Type: Neutral
Formula: C8H14N2O5
SMILES:   O1C(CO)C(=O)C(O)C(NC(=O)C)C1N
InChI:   InChI=1/C8H14N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-5,7-8,11,14H,2,9H2,1H3,(H,10,12)/t4-,5+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: 0.43969  SlogP: -2.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267536  Sterimol/B1: 2.74778  Sterimol/B2: 3.4299  Sterimol/B3: 4.06674
  Sterimol/B4: 5.51628  Sterimol/L: 11.1688 
 
 Surface and Volume Properties
  Accessible surface: 404.179  Positive charged surface: 287.078  Negative charged surface: 117.101  Volume: 187.625
  Hydrophobic surface: 180.093  Hydrophilic surface: 224.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.