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CHEMBRIDGE-ZINC01078710

 MMsINC code: MMs00659383
Type: Neutral
Formula: C18H15FN2O3
SMILES:   Fc1ccc(cc1)/C(=C\c1cc(OC)c(OCC(=O)N)cc1)/C#N
InChI:   InChI=1/C18H15FN2O3/c1-23-17-9-12(2-7-16(17)24-11-18(21)22)8-14(10-20)13-3-5-15(19)6-4-13/h2-9H,11H2,1H3,(H2,21,22)/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.327 g/mol  logS: -4.69342  SlogP: 2.76258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119054  Sterimol/B1: 2.12978  Sterimol/B2: 3.73079  Sterimol/B3: 3.92147
  Sterimol/B4: 9.78746  Sterimol/L: 15.4375 
 
 Surface and Volume Properties
  Accessible surface: 571.451  Positive charged surface: 349.711  Negative charged surface: 221.74  Volume: 300.75
  Hydrophobic surface: 366.831  Hydrophilic surface: 204.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.