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PUBCHEM-ZINC04760562

 MMsINC code: MMs03167085
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C(C)C
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(8(12)13)10-6(11)4-9-3/h5,7,9H,4H2,1-3H3,(H,10,11)(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.25664  SlogP: -0.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561955  Sterimol/B1: 2.89259  Sterimol/B2: 3.05562  Sterimol/B3: 3.22435
  Sterimol/B4: 5.47004  Sterimol/L: 12.4294 
 
 Surface and Volume Properties
  Accessible surface: 401.456  Positive charged surface: 308.027  Negative charged surface: 93.4289  Volume: 183
  Hydrophobic surface: 226.219  Hydrophilic surface: 175.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03167086
PUBCHEM-ZINC04760562