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CHEMDIV-ZINC02621724

 MMsINC code: MMs00883686
Type: Neutral
Formula: C21H18FNO4
SMILES:   Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H18FNO4/c1-27-21(26)15-4-8-17(9-5-15)23-18(11-13-20(24)25)10-12-19(23)14-2-6-16(22)7-3-14/h2-10,12H,11,13H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.376 g/mol  logS: -4.68357  SlogP: 4.08717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105311  Sterimol/B1: 3.35679  Sterimol/B2: 4.04956  Sterimol/B3: 6.11713
  Sterimol/B4: 9.09506  Sterimol/L: 14.4208 
 
 Surface and Volume Properties
  Accessible surface: 615.962  Positive charged surface: 366.869  Negative charged surface: 249.093  Volume: 339.5
  Hydrophobic surface: 469.639  Hydrophilic surface: 146.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00883687
CHEMDIV-ZINC02621724