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PUBCHEM-ZINC01853824

 MMsINC code: MMs02827297
Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1c(C)c(Nc2ccccc2C(O)=O)ccc1O
InChI:   InChI=1/C14H12ClNO3/c1-8-10(6-7-12(17)13(8)15)16-11-5-3-2-4-9(11)14(18)19/h2-7,16-17H,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -3.50741  SlogP: 3.79582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232327  Sterimol/B1: 2.19208  Sterimol/B2: 3.34428  Sterimol/B3: 4.7599
  Sterimol/B4: 6.07672  Sterimol/L: 13.4686 
 
 Surface and Volume Properties
  Accessible surface: 462.707  Positive charged surface: 249.125  Negative charged surface: 213.582  Volume: 245.75
  Hydrophobic surface: 334.392  Hydrophilic surface: 128.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02827298
PUBCHEM-ZINC01853824