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PUBCHEM-ZINC05763350

MMsINC code: MMs03376691

Type: Neutral
Formula: C19H15FO2
SMILES:   Fc1cccc(C(O)=O)c1C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H15FO2/c1-12(18-16(19(21)22)10-5-11-17(18)20)14-9-4-7-13-6-2-3-8-15(13)14/h2-12H,1H3,(H,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.325 g/mol  logS: -5.84529  SlogP: 4.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260435  Sterimol/B1: 2.28144  Sterimol/B2: 4.44878  Sterimol/B3: 5.21519
  Sterimol/B4: 6.75762  Sterimol/L: 12.8417 
 
 Surface and Volume Properties
  Accessible surface: 490.252  Positive charged surface: 270.673  Negative charged surface: 211.85  Volume: 275.25
  Hydrophobic surface: 399.132  Hydrophilic surface: 91.12
 
 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


MMs03376692
PUBCHEM-ZINC05763350