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NIH-ZINC04034433

 MMsINC code: MMs02527327
Type: Neutral
Formula: C18H16F2N2O3
SMILES:   Fc1cccc(F)c1NC(=O)CCN1C(=O)C2C(C3CC2C=C3)C1=O
InChI:   InChI=1/C18H16F2N2O3/c19-11-2-1-3-12(20)16(11)21-13(23)6-7-22-17(24)14-9-4-5-10(8-9)15(14)18(22)25/h1-5,9-10,14-15H,6-8H2,(H,21,23)/t9-,10+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.333 g/mol  logS: -3.00622  SlogP: 2.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557975  Sterimol/B1: 3.4695  Sterimol/B2: 4.00519  Sterimol/B3: 4.04822
  Sterimol/B4: 4.27501  Sterimol/L: 17.8744 
 
 Surface and Volume Properties
  Accessible surface: 571.676  Positive charged surface: 323.95  Negative charged surface: 247.726  Volume: 299
  Hydrophobic surface: 425.093  Hydrophilic surface: 146.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.