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PUBCHEM-ZINC06446137

 MMsINC code: MMs03737696
Type: Tautomer
Formula: C23H21ClFNO5
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCCCC(O)=O)C(=O)C\1=O)c1ccccc1F
InChI:   InChI=1/C23H21ClFNO5/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)25)26(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)/b21-19+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=78.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.874 g/mol  logS: -5.37494  SlogP: 4.6413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904173  Sterimol/B1: 3.25403  Sterimol/B2: 3.25679  Sterimol/B3: 5.08654
  Sterimol/B4: 8.86882  Sterimol/L: 20.7696 
 
 Surface and Volume Properties
  Accessible surface: 702.495  Positive charged surface: 379.381  Negative charged surface: 323.114  Volume: 394.125
  Hydrophobic surface: 514.721  Hydrophilic surface: 187.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03737693
PUBCHEM-ZINC06446137