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IBS-ZINC04934541

 MMsINC code: MMs01907791
Type: Tautomer
Formula: C21H19ClFNO3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCCC)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(13-6-10-16(23)11-7-13)17(20(26)21(24)27)19(25)14-4-8-15(22)9-5-14/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.838 g/mol  logS: -5.83441  SlogP: 4.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981235  Sterimol/B1: 3.37209  Sterimol/B2: 4.05287  Sterimol/B3: 4.69845
  Sterimol/B4: 6.34374  Sterimol/L: 18.1597 
 
 Surface and Volume Properties
  Accessible surface: 614.958  Positive charged surface: 295.938  Negative charged surface: 319.019  Volume: 349.375
  Hydrophobic surface: 493.509  Hydrophilic surface: 121.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01907790
IBS-ZINC04934541