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PUBCHEM-ZINC04228094

 MMsINC code: MMs03103989
Type: Neutral
Formula: C11H8ClNO3
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -3.28757  SlogP: 3.045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700791  Sterimol/B1: 3.42013  Sterimol/B2: 3.61689  Sterimol/B3: 3.9389
  Sterimol/B4: 4.22812  Sterimol/L: 12.9966 
 
 Surface and Volume Properties
  Accessible surface: 423.261  Positive charged surface: 178.055  Negative charged surface: 245.206  Volume: 200.375
  Hydrophobic surface: 237.008  Hydrophilic surface: 186.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03103990
PUBCHEM-ZINC04228094