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PUBCHEM-ZINC06484200

MMsINC code: MMs03760419

Type: Neutral
Formula: C18H11ClF3NO3
SMILES:   Clc1cc2c(NC(OC2(C#Cc2ccc(OC)cc2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C18H11ClF3NO3/c1-25-13-5-2-11(3-6-13)8-9-17(18(20,21)22)14-10-12(19)4-7-15(14)23-16(24)26-17/h2-7,10H,1H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.4416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.737 g/mol  logS: -6.34999  SlogP: 5.45141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490931  Sterimol/B1: 3.04322  Sterimol/B2: 4.36908  Sterimol/B3: 5.0132
  Sterimol/B4: 5.65959  Sterimol/L: 16.202 
 
 Surface and Volume Properties
  Accessible surface: 580.207  Positive charged surface: 249.411  Negative charged surface: 330.796  Volume: 307.75
  Hydrophobic surface: 397.939  Hydrophilic surface: 182.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.