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PUBCHEM-ZINC03598315

MMsINC code: MMs03018451

Type: Neutral
Formula: C15H13FO2
SMILES:   Fc1cc(ccc1)-c1ccc(cc1)C(C(O)=O)C
InChI:   InChI=1/C15H13FO2/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(16)9-13/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)=61.6393 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: 0.0565675  Sterimol/B1: 2.33352  Sterimol/B2: 3.75441  Sterimol/B3: 4.05251
  Sterimol/B4: 4.99846  Sterimol/L: 14.7537 
 
 Surface and Volume Properties
  Accessible surface: 458.888  Positive charged surface: 227.931  Negative charged surface: 219.886  Volume: 231.75
  Hydrophobic surface: 352.773  Hydrophilic surface: 106.115
 
 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


MMs03018452
PUBCHEM-ZINC03598315