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KEYORGANICS-ZINC01387766

 MMsINC code: MMs02097397
Type: Tautomer
Formula: C18H16ClF3N2O2
SMILES:   Clc1cc(cnc1O\N=C(\C)/C1CC1c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C18H16ClF3N2O2/c1-10(14-8-15(14)11-3-5-13(25-2)6-4-11)24-26-17-16(19)7-12(9-23-17)18(20,21)22/h3-7,9,14-15H,8H2,1-2H3/b24-10+/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.785 g/mol  logS: -4.59449  SlogP: 5.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556581  Sterimol/B1: 2.18213  Sterimol/B2: 2.2485  Sterimol/B3: 5.15489
  Sterimol/B4: 8.4802  Sterimol/L: 18.898 
 
 Surface and Volume Properties
  Accessible surface: 634.975  Positive charged surface: 320.394  Negative charged surface: 314.581  Volume: 329.125
  Hydrophobic surface: 471.152  Hydrophilic surface: 163.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02097396
KEYORGANICS-ZINC01387766