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ENAMINE-ZINC03317412

 MMsINC code: MMs01367876
Type: Ionized
Formula: C14H14NO5-
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(=O)[O-])c1C
InChI:   InChI=1/C14H15NO5/c1-8-11(9(2)20-15-8)7-19-12-5-4-10(14(16)17)6-13(12)18-3/h4-6H,7H2,1-3H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.268 g/mol  logS: -2.75652  SlogP: 1.50894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820104  Sterimol/B1: 2.32577  Sterimol/B2: 2.97389  Sterimol/B3: 4.66357
  Sterimol/B4: 6.66306  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 487.174  Positive charged surface: 271.735  Negative charged surface: 215.438  Volume: 254
  Hydrophobic surface: 356.782  Hydrophilic surface: 130.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01367875
ENAMINE-ZINC03317412