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PUBCHEM-ZINC03870758

 MMsINC code: MMs03079861
Type: Neutral
Formula: C28H28Cl3FN2O4
SMILES:   Clc1c(NC(=O)N(CCc2c(F)cccc2Cl)CCCc2ccc(OC(C(O)=O)(C)C)cc2)cc
cc1Cl
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)

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Potential Energy
Epot(MMFF94)=146.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.899 g/mol  logS: -8.3812  SlogP: 7.73724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763812  Sterimol/B1: 3.45729  Sterimol/B2: 5.08215  Sterimol/B3: 7.57315
  Sterimol/B4: 9.88809  Sterimol/L: 18.3753 
 
 Surface and Volume Properties
  Accessible surface: 868.262  Positive charged surface: 428.004  Negative charged surface: 440.258  Volume: 508.75
  Hydrophobic surface: 740.409  Hydrophilic surface: 127.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03079862
PUBCHEM-ZINC03870758