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PUBCHEM-ZINC06522444

 MMsINC code: MMs03780757
Type: Neutral
Formula: C18H11ClF3NO2
SMILES:   Clc1cc2c(NC(OC2(C#Cc2ccc(cc2)C)C(F)(F)F)=O)cc1
InChI:   InChI=1/C18H11ClF3NO2/c1-11-2-4-12(5-3-11)8-9-17(18(20,21)22)14-10-13(19)6-7-15(14)23-16(24)25-17/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)=57.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.738 g/mol  logS: -6.77353  SlogP: 5.75123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524342  Sterimol/B1: 2.96063  Sterimol/B2: 4.37224  Sterimol/B3: 5.35302
  Sterimol/B4: 5.59583  Sterimol/L: 15.4332 
 
 Surface and Volume Properties
  Accessible surface: 563.753  Positive charged surface: 214.358  Negative charged surface: 349.395  Volume: 297.625
  Hydrophobic surface: 392.192  Hydrophilic surface: 171.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.