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PUBCHEM-ZINC06352198

 MMsINC code: MMs03681802
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)C(CC(C)C)CN(O)C=O
InChI:   InChI=1/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -1.08797  SlogP: 0.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292321  Sterimol/B1: 1.99638  Sterimol/B2: 3.1947  Sterimol/B3: 4.69643
  Sterimol/B4: 5.95449  Sterimol/L: 10.4198 
 
 Surface and Volume Properties
  Accessible surface: 387.063  Positive charged surface: 251.594  Negative charged surface: 135.469  Volume: 180.75
  Hydrophobic surface: 169.368  Hydrophilic surface: 217.695
 
 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


MMs03681803
PUBCHEM-ZINC06352198