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NCID-ZINC01670053

 MMsINC code: MMs02306150
Type: Ionized
Formula: C8H8NO4-
SMILES:   O(C)c1nc(OC)cc(c1)C(=O)[O-]
InChI:   InChI=1/C8H9NO4/c1-12-6-3-5(8(10)11)4-7(9-6)13-2/h3-4H,1-2H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.155 g/mol  logS: -1.07987  SlogP: -0.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297482  Sterimol/B1: 2.38898  Sterimol/B2: 2.38952  Sterimol/B3: 2.49407
  Sterimol/B4: 6.98128  Sterimol/L: 10.0435 
 
 Surface and Volume Properties
  Accessible surface: 361.164  Positive charged surface: 235.281  Negative charged surface: 125.883  Volume: 162.25
  Hydrophobic surface: 229.152  Hydrophilic surface: 132.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02306149
NCID-ZINC01670053