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NIH-ZINC04034432

 MMsINC code: MMs02527326
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4928 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: 0.0514945  Sterimol/B1: 3.23907  Sterimol/B2: 3.81479  Sterimol/B3: 3.97501
  Sterimol/B4: 4.1741  Sterimol/L: 17.6241 
 
 Surface and Volume Properties
  Accessible surface: 561.192  Positive charged surface: 328.154  Negative charged surface: 233.039  Volume: 300.125
  Hydrophobic surface: 437.753  Hydrophilic surface: 123.439
 
 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.