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PHARMEK-ZINC01744879

 MMsINC code: MMs02621539
Type: Tautomer
Formula: C23H22ClFN2O4
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=O)c1ccc(F)cc1
InChI:   InChI=1/C23H22ClFN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,28H,9-14H2/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.89 g/mol  logS: -5.08124  SlogP: 3.3285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16147  Sterimol/B1: 4.35043  Sterimol/B2: 4.37849  Sterimol/B3: 5.01383
  Sterimol/B4: 7.37965  Sterimol/L: 15.4948 
 
 Surface and Volume Properties
  Accessible surface: 637.761  Positive charged surface: 378.316  Negative charged surface: 259.445  Volume: 394.375
  Hydrophobic surface: 503.733  Hydrophilic surface: 134.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02621536
PHARMEK-ZINC01744879