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PUBCHEM-ZINC03757331

 MMsINC code: MMs03071894
Type: Neutral
Formula: C20H18FNO2
SMILES:   Fc1ccc(cc1)-c1nc2c(cc(cc2)C(CC)C)c(c1)C(O)=O
InChI:   InChI=1/C20H18FNO2/c1-3-12(2)14-6-9-18-16(10-14)17(20(23)24)11-19(22-18)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3,(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.367 g/mol  logS: -6.65256  SlogP: 5.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326581  Sterimol/B1: 2.37798  Sterimol/B2: 4.36896  Sterimol/B3: 4.86801
  Sterimol/B4: 6.48155  Sterimol/L: 17.4693 
 
 Surface and Volume Properties
  Accessible surface: 569.851  Positive charged surface: 318.274  Negative charged surface: 240.782  Volume: 308.625
  Hydrophobic surface: 419.806  Hydrophilic surface: 150.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071895
PUBCHEM-ZINC03757331