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ALFAAESAR-ZINC00008667

 MMsINC code: MMs00019212
Type: Neutral
Formula: C15H13FO2
SMILES:   Fc1cc(ccc1-c1ccccc1)C(C(O)=O)C
InChI:   InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.265 g/mol  logS: -4.33888  SlogP: 3.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637039  Sterimol/B1: 2.15384  Sterimol/B2: 2.8412  Sterimol/B3: 4.2026
  Sterimol/B4: 4.51281  Sterimol/L: 14.7604 
 
 Surface and Volume Properties
  Accessible surface: 460.13  Positive charged surface: 250.958  Negative charged surface: 203.855  Volume: 233.5
  Hydrophobic surface: 354.343  Hydrophilic surface: 105.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00019213
ALFAAESAR-ZINC00008667