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PUBCHEM-ZINC06500118

 MMsINC code: MMs03769585
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)=83.2437 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: 0.146442  Sterimol/B1: 3.69496  Sterimol/B2: 4.0221  Sterimol/B3: 4.37625
  Sterimol/B4: 6.89251  Sterimol/L: 13.9427 
 
 Surface and Volume Properties
  Accessible surface: 538.375  Positive charged surface: 300.673  Negative charged surface: 237.702  Volume: 314
  Hydrophobic surface: 366.867  Hydrophilic surface: 171.508
 
 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.