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PUBCHEM-ZINC05856317

 MMsINC code: MMs03419844
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/h4-6,8,11,13H,2,9H2,1H3,(H,10,12)/t4-,5+,6+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0787 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: 0.224713  Sterimol/B1: 2.29239  Sterimol/B2: 3.24492  Sterimol/B3: 5.38475
  Sterimol/B4: 5.43701  Sterimol/L: 11.8205 
 
 Surface and Volume Properties
  Accessible surface: 405.767  Positive charged surface: 279.873  Negative charged surface: 125.893  Volume: 189.25
  Hydrophobic surface: 184.552  Hydrophilic surface: 221.215
 
 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.