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PUBCHEM-ZINC02556971

 MMsINC code: MMs02900562
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C9H17NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h6H,1-5H3,(H,10,12)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.55694  SlogP: 1.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772163  Sterimol/B1: 2.06521  Sterimol/B2: 3.26097  Sterimol/B3: 3.62741
  Sterimol/B4: 5.33164  Sterimol/L: 14.2311 
 
 Surface and Volume Properties
  Accessible surface: 437.474  Positive charged surface: 320.586  Negative charged surface: 116.888  Volume: 202
  Hydrophobic surface: 286.814  Hydrophilic surface: 150.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.