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CHEMBLOCK-ZINC04622590

 MMsINC code: MMs00563198
Type: Neutral
Formula: C15H20FN3O4
SMILES:   Fc1cc([N+](=O)[O-])c(NCC2OCCC2)cc1N1CCOCC1
InChI:   InChI=1/C15H20FN3O4/c16-12-8-15(19(20)21)13(17-10-11-2-1-5-23-11)9-14(12)18-3-6-22-7-4-18/h8-9,11,17H,1-7,10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.34 g/mol  logS: -3.18046  SlogP: 2.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873365  Sterimol/B1: 3.40694  Sterimol/B2: 3.76585  Sterimol/B3: 5.03705
  Sterimol/B4: 6.24833  Sterimol/L: 14.293 
 
 Surface and Volume Properties
  Accessible surface: 553.257  Positive charged surface: 389.008  Negative charged surface: 164.248  Volume: 288.625
  Hydrophobic surface: 439.782  Hydrophilic surface: 113.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.