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PUBCHEM-ZINC06446137

MMsINC code: MMs03737697

Type: Ionized
Formula: C23H20ClFNO5-
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(=O)[O-])C(=O)C=1O)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/h3-4,6-7,9-12,20,30H,1-2,5,8,13H2,(H,27,28)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.866 g/mol  logS: -5.63539  SlogP: 3.4632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237888  Sterimol/B1: 2.52319  Sterimol/B2: 4.2877  Sterimol/B3: 6.87824
  Sterimol/B4: 11.3194  Sterimol/L: 17.0196 
 
 Surface and Volume Properties
  Accessible surface: 701.928  Positive charged surface: 344.005  Negative charged surface: 357.923  Volume: 397.5
  Hydrophobic surface: 497.541  Hydrophilic surface: 204.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03737693
PUBCHEM-ZINC06446137