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PUBCHEM-ZINC06072262

 MMsINC code: MMs03525126
Type: Ionized
Formula: C11H8ClN2O2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.65 g/mol  logS: -3.22717  SlogP: 1.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00742958  Sterimol/B1: 2.38558  Sterimol/B2: 2.38963  Sterimol/B3: 2.49994
  Sterimol/B4: 6.19261  Sterimol/L: 13.0755 
 
 Surface and Volume Properties
  Accessible surface: 426.323  Positive charged surface: 198.774  Negative charged surface: 227.549  Volume: 205.125
  Hydrophobic surface: 320.042  Hydrophilic surface: 106.281
 
 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:


MMs03525125
PUBCHEM-ZINC06072262