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CHEMSTAR-ZINC02276053

 MMsINC code: MMs01080775
Type: Neutral
Formula: C18H16ClF3N2O5
SMILES:   Clc1ccc(NC(=O)Nc2ccc(cc2OC)C(O)(C(OC)=O)C(F)(F)F)cc1
InChI:   InChI=1/C18H16ClF3N2O5/c1-28-14-9-10(17(27,15(25)29-2)18(20,21)22)3-8-13(14)24-16(26)23-12-6-4-11(19)5-7-12/h3-9,27H,1-2H3,(H2,23,24,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=125.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.782 g/mol  logS: -5.2989  SlogP: 4.6469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0773096  Sterimol/B1: 2.50691  Sterimol/B2: 4.22114  Sterimol/B3: 4.35082
  Sterimol/B4: 8.8518  Sterimol/L: 19.0539 
 
 Surface and Volume Properties
  Accessible surface: 655.888  Positive charged surface: 363.625  Negative charged surface: 292.263  Volume: 345
  Hydrophobic surface: 454.373  Hydrophilic surface: 201.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.