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PUBCHEM-ZINC05444876

 MMsINC code: MMs03271258
Type: Ionized
Formula: C13H11ClNO2-
SMILES:   Clc1cc2nc(CC)c(C)c(c2cc1)C(=O)[O-]
InChI:   InChI=1/C13H12ClNO2/c1-3-10-7(2)12(13(16)17)9-5-4-8(14)6-11(9)15-10/h4-6H,3H2,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.689 g/mol  logS: -3.61319  SlogP: 2.12249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626031  Sterimol/B1: 2.2944  Sterimol/B2: 3.08381  Sterimol/B3: 3.44155
  Sterimol/B4: 6.94859  Sterimol/L: 12.3781 
 
 Surface and Volume Properties
  Accessible surface: 448.384  Positive charged surface: 200.605  Negative charged surface: 241.83  Volume: 223.75
  Hydrophobic surface: 339.864  Hydrophilic surface: 108.52
 
 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:


MMs03271257
PUBCHEM-ZINC05444876