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NCID-ZINC01630751

 MMsINC code: MMs02275903
Type: Neutral
Formula: C18H15F3N2O5
SMILES:   FC(F)(F)c1ccc(cc1)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C18H15F3N2O5/c19-18(20,21)12-5-2-10(3-6-12)1-4-11-8-23(17(27)22-16(11)26)15-7-13(25)14(9-24)28-15/h2-3,5-6,8,13-15,24-25H,7,9H2,(H,22,26,27)/t13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.321 g/mol  logS: -4.03824  SlogP: 1.27231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215678  Sterimol/B1: 3.0189  Sterimol/B2: 3.2341  Sterimol/B3: 4.71501
  Sterimol/B4: 7.12909  Sterimol/L: 18.2867 
 
 Surface and Volume Properties
  Accessible surface: 630.372  Positive charged surface: 320.102  Negative charged surface: 310.27  Volume: 324.5
  Hydrophobic surface: 313.482  Hydrophilic surface: 316.89
 
 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.