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KEYORGANICS-ZINC03884120

 MMsINC code: MMs02114265
Type: Neutral
Formula: C13H8ClFO3
SMILES:   Clc1ccc(Oc2ccc(cc2)C(O)=O)cc1F
InChI:   InChI=1/C13H8ClFO3/c14-11-6-5-10(7-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.655 g/mol  logS: -4.16626  SlogP: 3.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075857  Sterimol/B1: 2.34616  Sterimol/B2: 3.37999  Sterimol/B3: 4.12691
  Sterimol/B4: 4.40184  Sterimol/L: 14.7647 
 
 Surface and Volume Properties
  Accessible surface: 453.059  Positive charged surface: 200.623  Negative charged surface: 252.435  Volume: 222.125
  Hydrophobic surface: 356.853  Hydrophilic surface: 96.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02114266
KEYORGANICS-ZINC03884120