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PUBCHEM-ZINC03756681

 MMsINC code: MMs03071337
Type: Ionized
Formula: C12H9ClNO2-
SMILES:   Clc1c2nc(cc(c2ccc1)C(=O)[O-])CC
InChI:   InChI=1/C12H10ClNO2/c1-2-7-6-9(12(15)16)8-4-3-5-10(13)11(8)14-7/h3-6H,2H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.662 g/mol  logS: -3.45272  SlogP: 1.81407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539103  Sterimol/B1: 2.08701  Sterimol/B2: 3.42173  Sterimol/B3: 4.98509
  Sterimol/B4: 6.14966  Sterimol/L: 12.1928 
 
 Surface and Volume Properties
  Accessible surface: 426.903  Positive charged surface: 193.49  Negative charged surface: 228.002  Volume: 206.875
  Hydrophobic surface: 310.892  Hydrophilic surface: 116.011
 
 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:


MMs03071336
PUBCHEM-ZINC03756681