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ASINEX-ZINC03878915

 MMsINC code: MMs00291373
Type: Ionized
Formula: C11H9F3N3O6-
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCCCC(=O)[O-])c([N+](=O)[O-])c1
InChI:   InChI=1/C11H10F3N3O6/c12-11(13,14)6-4-7(16(20)21)10(8(5-6)17(22)23)15-3-1-2-9(18)19/h4-5,15H,1-3H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.202 g/mol  logS: -4.15833  SlogP: 1.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339297  Sterimol/B1: 3.14706  Sterimol/B2: 3.34145  Sterimol/B3: 3.46285
  Sterimol/B4: 6.59726  Sterimol/L: 15.6845 
 
 Surface and Volume Properties
  Accessible surface: 501.015  Positive charged surface: 157.694  Negative charged surface: 343.321  Volume: 244
  Hydrophobic surface: 151.485  Hydrophilic surface: 349.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00291372
ASINEX-ZINC03878915