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PUBCHEM-ZINC06145448

 MMsINC code: MMs03562644
Type: Neutral
Formula: C17H17FN2O3
SMILES:   Fc1ccc(cc1)\C=C(\N1C=CC=CC1=O)/C(=O)NCCOC
InChI:   InChI=1/C17H17FN2O3/c1-23-11-9-19-17(22)15(20-10-3-2-4-16(20)21)12-13-5-7-14(18)8-6-13/h2-8,10,12H,9,11H2,1H3,(H,19,22)/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.332 g/mol  logS: -3.53381  SlogP: 1.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814332  Sterimol/B1: 2.4962  Sterimol/B2: 4.66166  Sterimol/B3: 4.94871
  Sterimol/B4: 5.6753  Sterimol/L: 15.9311 
 
 Surface and Volume Properties
  Accessible surface: 545.265  Positive charged surface: 345.079  Negative charged surface: 200.187  Volume: 293.125
  Hydrophobic surface: 479.75  Hydrophilic surface: 65.515
 
 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.