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PUBCHEM-ZINC06614489

 MMsINC code: MMs03819622
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(NC(=O)C)CNC1CO
InChI:   InChI=1/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.92137  SlogP: -2.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254429  Sterimol/B1: 2.68714  Sterimol/B2: 3.08418  Sterimol/B3: 4.66476
  Sterimol/B4: 5.27081  Sterimol/L: 11.1967 
 
 Surface and Volume Properties
  Accessible surface: 401.872  Positive charged surface: 305.954  Negative charged surface: 95.9186  Volume: 185.25
  Hydrophobic surface: 212.295  Hydrophilic surface: 189.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03819623
PUBCHEM-ZINC06614489