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CHEMBRIDGE-ZINC01758870

 MMsINC code: MMs00695614
Type: Tautomer
Formula: C21H19ClFNO3
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCCC)C(=O)C/1=O)c1ccccc1F
InChI:   InChI=1/C21H19ClFNO3/c1-2-3-12-24-18(15-6-4-5-7-16(15)23)17(20(26)21(24)27)19(25)13-8-10-14(22)11-9-13/h4-11,18,25H,2-3,12H2,1H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.838 g/mol  logS: -5.93607  SlogP: 4.7964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.292471  Sterimol/B1: 3.89578  Sterimol/B2: 4.04596  Sterimol/B3: 6.30987
  Sterimol/B4: 6.88966  Sterimol/L: 14.7439 
 
 Surface and Volume Properties
  Accessible surface: 600.046  Positive charged surface: 323.778  Negative charged surface: 276.268  Volume: 350.375
  Hydrophobic surface: 460.859  Hydrophilic surface: 139.187
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00695612
CHEMBRIDGE-ZINC01758870