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PUBCHEM-ZINC00024444

 MMsINC code: MMs02626904
Type: Neutral
Formula: C15H11ClF3NO
SMILES:   Clc1cc2c(NC(=O)CC2(C#CC2CC2)C(F)(F)F)cc1
InChI:   InChI=1/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.706 g/mol  logS: -5.39661  SlogP: 4.31561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107465  Sterimol/B1: 3.02603  Sterimol/B2: 4.00394  Sterimol/B3: 4.21458
  Sterimol/B4: 7.54191  Sterimol/L: 13.005 
 
 Surface and Volume Properties
  Accessible surface: 499.657  Positive charged surface: 219.735  Negative charged surface: 279.921  Volume: 257.5
  Hydrophobic surface: 313.368  Hydrophilic surface: 186.289
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.