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PUBCHEM-ZINC02861100

 MMsINC code: MMs02944116
Type: Neutral
Formula: C16H11ClINO2
SMILES:   Ic1ccc(cc1)/C(=C\c1cc(OC)c(O)c(Cl)c1)/C#N
InChI:   InChI=1/C16H11ClINO2/c1-21-15-8-10(7-14(17)16(15)20)6-12(9-19)11-2-4-13(18)5-3-11/h2-8,20H,1H3/b12-6-

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Potential Energy
Epot(MMFF94)=95.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.626 g/mol  logS: -5.43336  SlogP: 4.72298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159797  Sterimol/B1: 3.43271  Sterimol/B2: 4.5455  Sterimol/B3: 5.75295
  Sterimol/B4: 5.98157  Sterimol/L: 13.8087 
 
 Surface and Volume Properties
  Accessible surface: 541.442  Positive charged surface: 256.938  Negative charged surface: 284.504  Volume: 296.625
  Hydrophobic surface: 413.232  Hydrophilic surface: 128.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.