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IFLAB-ZINC00065187

 MMsINC code: MMs01972529
Type: Ionized
Formula: C8H8NO2-
SMILES:   O=C([O-])c1nc(cc(c1)C)C
InChI:   InChI=1/C8H9NO2/c1-5-3-6(2)9-7(4-5)8(10)11/h3-4H,1-2H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.157 g/mol  logS: -1.29682  SlogP: 0.06194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425234  Sterimol/B1: 2.37598  Sterimol/B2: 2.4094  Sterimol/B3: 2.51998
  Sterimol/B4: 7.4919  Sterimol/L: 9.35736 
 
 Surface and Volume Properties
  Accessible surface: 337.157  Positive charged surface: 181.431  Negative charged surface: 155.726  Volume: 144.875
  Hydrophobic surface: 235.492  Hydrophilic surface: 101.665
 
 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:


MMs01972528
IFLAB-ZINC00065187