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NCID-ZINC05833983

 MMsINC code: MMs02504250
Type: Neutral
Formula: C17H11F5N2O5
SMILES:   Fc1c(C#CC2=CN(C3OC(CO)C(O)C3)C(=O)NC2=O)c(F)c(F)c(F)c1F
InChI:   InChI=1/C17H11F5N2O5/c18-11-7(12(19)14(21)15(22)13(11)20)2-1-6-4-24(17(28)23-16(6)27)10-3-8(26)9(5-25)29-10/h4,8-10,25-26H,3,5H2,(H,23,27,28)/t8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.274 g/mol  logS: -4.45659  SlogP: 0.637508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508666  Sterimol/B1: 4.04975  Sterimol/B2: 4.48522  Sterimol/B3: 4.62529
  Sterimol/B4: 4.99112  Sterimol/L: 18.4906 
 
 Surface and Volume Properties
  Accessible surface: 605.341  Positive charged surface: 310.18  Negative charged surface: 295.161  Volume: 312.375
  Hydrophobic surface: 397.505  Hydrophilic surface: 207.836
 
 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.