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PUBCHEM-ZINC04228094

 MMsINC code: MMs03103990
Type: Ionized
Formula: C11H7ClNO3-
SMILES:   ClCc1onc(-c2ccccc2)c1C(=O)[O-]
InChI:   InChI=1/C11H8ClNO3/c12-6-8-9(11(14)15)10(13-16-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.634 g/mol  logS: -3.54802  SlogP: 1.7103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521461  Sterimol/B1: 3.36659  Sterimol/B2: 3.5627  Sterimol/B3: 3.89262
  Sterimol/B4: 3.90647  Sterimol/L: 13.1888 
 
 Surface and Volume Properties
  Accessible surface: 412.964  Positive charged surface: 163.783  Negative charged surface: 249.181  Volume: 198.75
  Hydrophobic surface: 234.174  Hydrophilic surface: 178.79
 
 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:


MMs03103989
PUBCHEM-ZINC04228094