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PUBCHEM-ZINC02037088

 MMsINC code: MMs02861662
Type: Neutral
Formula: C19H15FO2
SMILES:   Fc1cc(c2c(c1)cccc2)C(C)c1ccccc1C(O)=O
InChI:   InChI=1/C19H15FO2/c1-12(15-7-4-5-9-17(15)19(21)22)18-11-14(20)10-13-6-2-3-8-16(13)18/h2-12H,1H3,(H,21,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.325 g/mol  logS: -6.15874  SlogP: 4.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189126  Sterimol/B1: 2.10836  Sterimol/B2: 5.00424  Sterimol/B3: 5.9409
  Sterimol/B4: 6.09883  Sterimol/L: 12.9182 
 
 Surface and Volume Properties
  Accessible surface: 495.512  Positive charged surface: 263.027  Negative charged surface: 224.086  Volume: 277.125
  Hydrophobic surface: 406.506  Hydrophilic surface: 89.006
 
 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


MMs02861663
PUBCHEM-ZINC02037088