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ASINEX-ZINC00280872

 MMsINC code: MMs00107160
Type: Ionized
Formula: C8H8NO4-
SMILES:   o1cccc1C(=O)N(CC(=O)[O-])C
InChI:   InChI=1/C8H9NO4/c1-9(5-7(10)11)8(12)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.155 g/mol  logS: -1.43288  SlogP: -0.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704599  Sterimol/B1: 2.07322  Sterimol/B2: 2.94092  Sterimol/B3: 3.38247
  Sterimol/B4: 5.33034  Sterimol/L: 12.3122 
 
 Surface and Volume Properties
  Accessible surface: 361.384  Positive charged surface: 194.851  Negative charged surface: 166.532  Volume: 162
  Hydrophobic surface: 235.97  Hydrophilic surface: 125.414
 
 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:


MMs00107159
ASINEX-ZINC00280872