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KEYORGANICS-ZINC01387766

 MMsINC code: MMs02097396
Type: Neutral
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)=107.554 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: 0.0705341  Sterimol/B1: 1.969  Sterimol/B2: 4.15965  Sterimol/B3: 4.37473
  Sterimol/B4: 9.43452  Sterimol/L: 16.5761 
 
 Surface and Volume Properties
  Accessible surface: 615.323  Positive charged surface: 310.648  Negative charged surface: 304.675  Volume: 328.5
  Hydrophobic surface: 461.357  Hydrophilic surface: 153.966
 
 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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Ions/Tautomers related molecules


MMs02097397
KEYORGANICS-ZINC01387766