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PUBCHEM-ZINC03870758

 MMsINC code: MMs03079862
Type: Ionized
Formula: C28H27Cl3FN2O4-
SMILES:   Clc1c(NC(=O)N(CCc2c(F)cccc2Cl)CCCc2ccc(OC(C(=O)[O-])(C)C)cc2
)cccc1Cl
InChI:   InChI=1/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)/p-1

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Potential Energy
Epot(MMFF94)=95.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.891 g/mol  logS: -8.64165  SlogP: 6.40254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073689  Sterimol/B1: 3.7155  Sterimol/B2: 4.96543  Sterimol/B3: 7.98769
  Sterimol/B4: 10.299  Sterimol/L: 18.0601 
 
 Surface and Volume Properties
  Accessible surface: 867.367  Positive charged surface: 411.506  Negative charged surface: 455.861  Volume: 516.375
  Hydrophobic surface: 745.506  Hydrophilic surface: 121.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03079861
PUBCHEM-ZINC03870758