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PUBCHEM-ZINC05855980

 MMsINC code: MMs03419647
Type: Neutral
Formula: C11H15NO4
SMILES:   O(C(=O)Cc1n(cc(C)c1C(O)=O)C)CC
InChI:   InChI=1/C11H15NO4/c1-4-16-9(13)5-8-10(11(14)15)7(2)6-12(8)3/h6H,4-5H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=36.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -0.77531  SlogP: 1.49649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955766  Sterimol/B1: 3.23492  Sterimol/B2: 3.46629  Sterimol/B3: 4.6384
  Sterimol/B4: 5.3798  Sterimol/L: 13.8782 
 
 Surface and Volume Properties
  Accessible surface: 458.398  Positive charged surface: 316.814  Negative charged surface: 141.584  Volume: 217.5
  Hydrophobic surface: 306.631  Hydrophilic surface: 151.767
 
 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


MMs03419648
PUBCHEM-ZINC05855980