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PUBCHEM-ZINC02954768

 MMsINC code: MMs02966245
Type: Neutral
Formula: C24H16ClF4N3O3
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2cc(ccc2)C(F)(F)F)c(cnc3C)CO)
ccc1F
InChI:   InChI=1/C24H16ClF4N3O3/c1-12-21-17(13(11-33)10-30-12)9-18(23(35-21)32-16-5-6-20(26)19(25)8-16)22(34)31-15-4-2-3-14(7-15)24(27,28)29/h2-10,33H,11H2,1H3,(H,31,34)/b32-23-

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Potential Energy
Epot(MMFF94)=121.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.855 g/mol  logS: -7.60774  SlogP: 6.41622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060459  Sterimol/B1: 3.87366  Sterimol/B2: 4.22368  Sterimol/B3: 6.41955
  Sterimol/B4: 8.40064  Sterimol/L: 16.7224 
 
 Surface and Volume Properties
  Accessible surface: 708.213  Positive charged surface: 336.729  Negative charged surface: 371.484  Volume: 410.25
  Hydrophobic surface: 498.749  Hydrophilic surface: 209.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.