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CHEMBRIDGE-ZINC04870753

 MMsINC code: MMs00807796
Type: Tautomer
Formula: C21H19ClFNO3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCCC)C(=O)C1=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/h4-11,17-18H,2-3,12H2,1H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3896 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: 0.172604  Sterimol/B1: 2.80338  Sterimol/B2: 3.97097  Sterimol/B3: 6.26165
  Sterimol/B4: 6.26811  Sterimol/L: 16.8664 
 
 Surface and Volume Properties
  Accessible surface: 592.176  Positive charged surface: 311.769  Negative charged surface: 280.407  Volume: 352
  Hydrophobic surface: 472.995  Hydrophilic surface: 119.181
 
 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:


MMs00807795
CHEMBRIDGE-ZINC04870753