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CHEMDIV-ZINC06749327

 MMsINC code: MMs01011974
Type: Neutral
Formula: C20H18FNO2
SMILES:   Fc1ccc(cc1)C\N=C/1\C(C(=O)C\1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H18FNO2/c1-12(2)14-5-7-15(8-6-14)17-18(20(24)19(17)23)22-11-13-3-9-16(21)10-4-13/h3-10,12,17H,11H2,1-2H3/b22-18-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.367 g/mol  logS: -6.09937  SlogP: 4.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657248  Sterimol/B1: 3.5823  Sterimol/B2: 4.52347  Sterimol/B3: 4.6354
  Sterimol/B4: 4.98088  Sterimol/L: 18.321 
 
 Surface and Volume Properties
  Accessible surface: 585.892  Positive charged surface: 293.509  Negative charged surface: 276.451  Volume: 314
  Hydrophobic surface: 438.647  Hydrophilic surface: 147.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01011975
CHEMDIV-ZINC06749327