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ENAMINE-ZINC03570267

 MMsINC code: MMs01513515
Type: Neutral
Formula: C17H12ClFN2O3
SMILES:   Clc1cc(cc(OC)c1O)\C=C(\C(=O)Nc1ccc(F)cc1)/C#N
InChI:   InChI=1/C17H12ClFN2O3/c1-24-15-8-10(7-14(18)16(15)22)6-11(9-20)17(23)21-13-4-2-12(19)3-5-13/h2-8,22H,1H3,(H,21,23)/b11-6+

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Potential Energy
Epot(MMFF94)=98.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.745 g/mol  logS: -4.96535  SlogP: 3.73898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130901  Sterimol/B1: 2.05614  Sterimol/B2: 2.81764  Sterimol/B3: 3.22914
  Sterimol/B4: 8.26245  Sterimol/L: 17.1273 
 
 Surface and Volume Properties
  Accessible surface: 571.201  Positive charged surface: 292.204  Negative charged surface: 278.997  Volume: 298
  Hydrophobic surface: 431.637  Hydrophilic surface: 139.564
 
 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: 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.