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IFLAB-ZINC02705492

 MMsINC code: MMs01996766
Type: Neutral
Formula: C22H19ClFNO4
SMILES:   Clc1cc(ccc1OCC)C(=O)C1C(N(CC=C)C(=O)C1=O)c1ccccc1F
InChI:   InChI=1/C22H19ClFNO4/c1-3-11-25-19(14-7-5-6-8-16(14)24)18(21(27)22(25)28)20(26)13-9-10-17(29-4-2)15(23)12-13/h3,5-10,12,18-19H,1,4,11H2,2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.848 g/mol  logS: -5.66403  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745764  Sterimol/B1: 4.05324  Sterimol/B2: 4.48706  Sterimol/B3: 5.07233
  Sterimol/B4: 5.67618  Sterimol/L: 18.6166 
 
 Surface and Volume Properties
  Accessible surface: 642.956  Positive charged surface: 339.768  Negative charged surface: 303.188  Volume: 370.125
  Hydrophobic surface: 480.5  Hydrophilic surface: 162.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01996768
IFLAB-ZINC02705492


MMs01996767
IFLAB-ZINC02705492


MMs01996769
IFLAB-ZINC02705492