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PUBCHEM-ZINC00024447

 MMsINC code: MMs02626905
Type: Neutral
Formula: C15H11ClF3NO2
SMILES:   Clc1cc2c(NC(=O)C(O)C2(C#CC2CC2)C(F)(F)F)cc1
InChI:   InChI=1/C15H11ClF3NO2/c16-9-3-4-11-10(7-9)14(15(17,18)19,6-5-8-1-2-8)12(21)13(22)20-11/h3-4,7-8,12,21H,1-2H2,(H,20,22)/t12-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.705 g/mol  logS: -5.31215  SlogP: 3.28641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154813  Sterimol/B1: 3.26423  Sterimol/B2: 4.11836  Sterimol/B3: 4.70007
  Sterimol/B4: 7.503  Sterimol/L: 13.0554 
 
 Surface and Volume Properties
  Accessible surface: 509.644  Positive charged surface: 226.265  Negative charged surface: 283.379  Volume: 266.75
  Hydrophobic surface: 286.025  Hydrophilic surface: 223.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.