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PUBCHEM-ZINC06072262

 MMsINC code: MMs03525125
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1cc(ccc1)-c1nn(C)c(c1)C(O)=O
InChI:   InChI=1/C11H9ClN2O2/c1-14-10(11(15)16)6-9(13-14)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -2.96672  SlogP: 2.7979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626115  Sterimol/B1: 2.0993  Sterimol/B2: 2.40505  Sterimol/B3: 2.51307
  Sterimol/B4: 6.33935  Sterimol/L: 13.4629 
 
 Surface and Volume Properties
  Accessible surface: 435.47  Positive charged surface: 224.493  Negative charged surface: 210.978  Volume: 205.25
  Hydrophobic surface: 316.448  Hydrophilic surface: 119.022
 
 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


MMs03525126
PUBCHEM-ZINC06072262