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BACHEM-ZINC02384814

 MMsINC code: MMs00482880
Type: Neutral
Formula: C9H17NO5
SMILES:   O(C(C)(C)C)C(=O)N(C(C(O)=O)CO)C
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(14)10(4)6(5-11)7(12)13/h6,11H,5H2,1-4H3,(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=42.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.50887  SlogP: 0.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167906  Sterimol/B1: 2.09296  Sterimol/B2: 3.37935  Sterimol/B3: 3.96975
  Sterimol/B4: 5.12681  Sterimol/L: 12.1835 
 
 Surface and Volume Properties
  Accessible surface: 429.191  Positive charged surface: 321.62  Negative charged surface: 107.572  Volume: 206.125
  Hydrophobic surface: 242.313  Hydrophilic surface: 186.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00482881
BACHEM-ZINC02384814