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ASINEX-ZINC00386546

 MMsINC code: MMs00128088
Type: Ionized
Formula: C13H14NO5-
SMILES:   O(C)c1cc(OC)ccc1N1CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C13H15NO5/c1-18-9-3-4-10(11(6-9)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.257 g/mol  logS: -1.62527  SlogP: -0.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386306  Sterimol/B1: 2.80678  Sterimol/B2: 3.09212  Sterimol/B3: 3.27903
  Sterimol/B4: 7.04776  Sterimol/L: 15.014 
 
 Surface and Volume Properties
  Accessible surface: 466.165  Positive charged surface: 321.913  Negative charged surface: 144.251  Volume: 239
  Hydrophobic surface: 338.355  Hydrophilic surface: 127.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00128087
ASINEX-ZINC00386546