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PUBCHEM-ZINC06500130

 MMsINC code: MMs03769595
Type: Neutral
Formula: C16H15ClFN3O6
SMILES:   Clc1cccc(F)c1C1OCC2OC(N3C=CC(=O)NC3=O)C(O)C2N1O
InChI:   InChI=1/C16H15ClFN3O6/c17-7-2-1-3-8(18)11(7)14-21(25)12-9(6-26-14)27-15(13(12)23)20-5-4-10(22)19-16(20)24/h1-5,9,12-15,23,25H,6H2,(H,19,22,24)/t9-,12+,13-,14+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.762 g/mol  logS: -2.81644  SlogP: 0.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150961  Sterimol/B1: 2.73737  Sterimol/B2: 3.48892  Sterimol/B3: 5.294
  Sterimol/B4: 5.40122  Sterimol/L: 15.1608 
 
 Surface and Volume Properties
  Accessible surface: 537.379  Positive charged surface: 285.455  Negative charged surface: 251.924  Volume: 310.375
  Hydrophobic surface: 341.053  Hydrophilic surface: 196.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.