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PUBCHEM-ZINC06460112

 MMsINC code: MMs03748029
Type: Tautomer
Formula: C23H21ClFNO5
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCCCCC(O)=O)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C23H21ClFNO5/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(25)12-8-14)26(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,19-20H,1-4,13H2,(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)=76.036 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: 0.0661093  Sterimol/B1: 2.3555  Sterimol/B2: 4.25774  Sterimol/B3: 5.2288
  Sterimol/B4: 6.7088  Sterimol/L: 21.2614 
 
 Surface and Volume Properties
  Accessible surface: 689.957  Positive charged surface: 341.233  Negative charged surface: 348.725  Volume: 393.75
  Hydrophobic surface: 489.022  Hydrophilic surface: 200.935
 
 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:


MMs03748028
PUBCHEM-ZINC06460112