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PUBCHEM-ZINC06763141

 MMsINC code: MMs03856576
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C)C)C
InChI:   InChI=1/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: -0.5933  SlogP: -0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999375  Sterimol/B1: 2.12891  Sterimol/B2: 2.44273  Sterimol/B3: 4.17579
  Sterimol/B4: 4.83967  Sterimol/L: 13.9029 
 
 Surface and Volume Properties
  Accessible surface: 420.286  Positive charged surface: 262.644  Negative charged surface: 157.642  Volume: 188.25
  Hydrophobic surface: 204.574  Hydrophilic surface: 215.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03856577
PUBCHEM-ZINC06763141