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MAYBRIDGE-ZINC04344282

 MMsINC code: MMs02169667
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CNC(=O)CC(C)(C)C
InChI:   InChI=1/C8H15NO3/c1-8(2,3)4-6(10)9-5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.51374  SlogP: 0.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105256  Sterimol/B1: 2.19721  Sterimol/B2: 2.37472  Sterimol/B3: 4.07293
  Sterimol/B4: 4.87451  Sterimol/L: 13.0457 
 
 Surface and Volume Properties
  Accessible surface: 380.317  Positive charged surface: 259.898  Negative charged surface: 120.419  Volume: 174.25
  Hydrophobic surface: 189.144  Hydrophilic surface: 191.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02169668
MAYBRIDGE-ZINC04344282