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NCID-ZINC01630913

 MMsINC code: MMs02276007
Type: Neutral
Formula: C17H14F2N2O5
SMILES:   Fc1cc(cc(F)c1)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C17H14F2N2O5/c18-11-3-9(4-12(19)5-11)1-2-10-7-21(17(25)20-16(10)24)15-6-13(23)14(8-22)26-15/h3-5,7,13-15,22-23H,6,8H2,(H,20,24,25)/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.304 g/mol  logS: -3.57165  SlogP: 0.220208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510156  Sterimol/B1: 4.12521  Sterimol/B2: 4.20755  Sterimol/B3: 4.32844
  Sterimol/B4: 5.49049  Sterimol/L: 18.2148 
 
 Surface and Volume Properties
  Accessible surface: 593.777  Positive charged surface: 329.485  Negative charged surface: 264.292  Volume: 303.625
  Hydrophobic surface: 386.3  Hydrophilic surface: 207.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.