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PUBCHEM-ZINC06446137

 MMsINC code: MMs03737694
Type: Tautomer
Formula: C23H21ClFNO5
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCCCCC(O)=O)C(=O)C1=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/h3-4,6-7,9-12,19-20H,1-2,5,8,13H2,(H,27,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.874 g/mol  logS: -5.27328  SlogP: 4.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120536  Sterimol/B1: 2.40282  Sterimol/B2: 4.82376  Sterimol/B3: 5.20396
  Sterimol/B4: 7.60326  Sterimol/L: 19.8875 
 
 Surface and Volume Properties
  Accessible surface: 680.5  Positive charged surface: 360.405  Negative charged surface: 320.095  Volume: 392.125
  Hydrophobic surface: 484.149  Hydrophilic surface: 196.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03737693
PUBCHEM-ZINC06446137