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PUBCHEM-ZINC06523786

 MMsINC code: MMs03781836
Type: Tautomer
Formula: C11H15NO5
SMILES:   O1C(CO)C(O)CC1C1=CC(C)C(=O)NC1=O
InChI:   InChI=1/C11H15NO5/c1-5-2-6(11(16)12-10(5)15)8-3-7(14)9(4-13)17-8/h2,5,7-9,13-14H,3-4H2,1H3,(H,12,15,16)/t5-,7-,8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -0.98653  SlogP: -1.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1654  Sterimol/B1: 2.93139  Sterimol/B2: 3.2652  Sterimol/B3: 4.18217
  Sterimol/B4: 5.11198  Sterimol/L: 12.6636 
 
 Surface and Volume Properties
  Accessible surface: 437.707  Positive charged surface: 311.411  Negative charged surface: 126.296  Volume: 214
  Hydrophobic surface: 209.585  Hydrophilic surface: 228.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03781835
PUBCHEM-ZINC06523786