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IBS-ZINC04860750

 MMsINC code: MMs01902437
Type: Neutral
Formula: C16H11ClFN3O3
SMILES:   Clc1nc(Oc2ccc(cc2)\C=C(/C#N)\C(OCC)=O)c(F)cn1
InChI:   InChI=1/C16H11ClFN3O3/c1-2-23-15(22)11(8-19)7-10-3-5-12(6-4-10)24-14-13(18)9-20-16(17)21-14/h3-7,9H,2H2,1H3/b11-7-

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Potential Energy
Epot(MMFF94)=81.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.733 g/mol  logS: -5.61444  SlogP: 3.53148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392382  Sterimol/B1: 2.54962  Sterimol/B2: 3.48354  Sterimol/B3: 3.57342
  Sterimol/B4: 7.25733  Sterimol/L: 16.827 
 
 Surface and Volume Properties
  Accessible surface: 587.662  Positive charged surface: 315.062  Negative charged surface: 272.6  Volume: 295.125
  Hydrophobic surface: 436.207  Hydrophilic surface: 151.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.