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TYGER-ZINC04204210

 MMsINC code: MMs03950703
Type: Neutral
Formula: C14H11ClO2
SMILES:   Clc1cc(ccc1C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11ClO2/c1-9-2-3-12(8-13(9)15)10-4-6-11(7-5-10)14(16)17/h2-8H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.693 g/mol  logS: -4.67542  SlogP: 4.01362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0043879  Sterimol/B1: 2.10174  Sterimol/B2: 2.51212  Sterimol/B3: 3.55699
  Sterimol/B4: 4.79117  Sterimol/L: 14.9552 
 
 Surface and Volume Properties
  Accessible surface: 453.612  Positive charged surface: 197.405  Negative charged surface: 245.586  Volume: 227.25
  Hydrophobic surface: 356.862  Hydrophilic surface: 96.75
 
 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


MMs03950704
TYGER-ZINC04204210