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PUBCHEM-ZINC06482876

 MMsINC code: MMs03759254
Type: Neutral
Formula: C13H9ClF3NO3
SMILES:   Clc1cc2c(NC(OC2(C#CCOC)C(F)(F)F)=O)cc1
InChI:   InChI=1/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.666 g/mol  logS: -4.67435  SlogP: 4.04091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882801  Sterimol/B1: 2.52394  Sterimol/B2: 4.45087  Sterimol/B3: 5.29742
  Sterimol/B4: 6.12767  Sterimol/L: 13.9479 
 
 Surface and Volume Properties
  Accessible surface: 497.261  Positive charged surface: 226.377  Negative charged surface: 270.884  Volume: 247.75
  Hydrophobic surface: 292.796  Hydrophilic surface: 204.465
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.