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PUBCHEM-ZINC00875140

 MMsINC code: MMs02740718
Type: Ionized
Formula: C12H9ClNO2-
SMILES:   Clc1nc2c(ccc(C)c2C)c(c1)C(=O)[O-]
InChI:   InChI=1/C12H10ClNO2/c1-6-3-4-8-9(12(15)16)5-10(13)14-11(8)7(6)2/h3-5H,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.662 g/mol  logS: -3.88321  SlogP: 1.86854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261563  Sterimol/B1: 2.46355  Sterimol/B2: 2.64917  Sterimol/B3: 3.53208
  Sterimol/B4: 6.43668  Sterimol/L: 11.5093 
 
 Surface and Volume Properties
  Accessible surface: 412.426  Positive charged surface: 170.548  Negative charged surface: 236.288  Volume: 208.75
  Hydrophobic surface: 312.064  Hydrophilic surface: 100.362
 
 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:


MMs02740717
PUBCHEM-ZINC00875140