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PUBCHEM-ZINC01766850

 MMsINC code: MMs02820291
Type: Neutral
Formula: C11H10ClNO2
SMILES:   Clc1n(c2c(cccc2)c1C(O)=O)CC
InChI:   InChI=1/C11H10ClNO2/c1-2-13-8-6-4-3-5-7(8)9(10(13)12)11(14)15/h3-6H,2H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.659 g/mol  logS: -2.91095  SlogP: 3.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951504  Sterimol/B1: 2.10133  Sterimol/B2: 3.72306  Sterimol/B3: 4.6422
  Sterimol/B4: 6.09149  Sterimol/L: 10.4331 
 
 Surface and Volume Properties
  Accessible surface: 405.931  Positive charged surface: 190.734  Negative charged surface: 210.545  Volume: 201.25
  Hydrophobic surface: 292.944  Hydrophilic surface: 112.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02820292
PUBCHEM-ZINC01766850