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PUBCHEM-ZINC04521258

 MMsINC code: MMs03127732
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(C(O)=O)C)C
InChI:   InChI=1/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.03862  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173248  Sterimol/B1: 2.31571  Sterimol/B2: 3.15663  Sterimol/B3: 4.0992
  Sterimol/B4: 4.95716  Sterimol/L: 12.1846 
 
 Surface and Volume Properties
  Accessible surface: 417.767  Positive charged surface: 295.854  Negative charged surface: 121.913  Volume: 198.875
  Hydrophobic surface: 245.986  Hydrophilic surface: 171.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03127733
PUBCHEM-ZINC04521258