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PUBCHEM-ZINC02530715

 MMsINC code: MMs02894658
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3417 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: 0.0600245  Sterimol/B1: 1.97546  Sterimol/B2: 2.7355  Sterimol/B3: 3.26858
  Sterimol/B4: 5.74942  Sterimol/L: 13.9613 
 
 Surface and Volume Properties
  Accessible surface: 419.084  Positive charged surface: 263.904  Negative charged surface: 155.18  Volume: 187.625
  Hydrophobic surface: 205.296  Hydrophilic surface: 213.788
 
 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


MMs02894659
PUBCHEM-ZINC02530715