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PUBCHEM-ZINC05360037

 MMsINC code: MMs03248280
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CN(C(=O)CC(C)C)C
InChI:   InChI=1/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.89253  SlogP: 0.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129928  Sterimol/B1: 2.16932  Sterimol/B2: 2.29457  Sterimol/B3: 4.26402
  Sterimol/B4: 5.05708  Sterimol/L: 12.0018 
 
 Surface and Volume Properties
  Accessible surface: 380.912  Positive charged surface: 279.964  Negative charged surface: 100.948  Volume: 175.875
  Hydrophobic surface: 222.927  Hydrophilic surface: 157.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03248281
PUBCHEM-ZINC05360037