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NCID-ZINC06003690

 MMsINC code: MMs02515046
Type: Neutral
Formula: C13H14Cl6FN2O8P
SMILES:   ClC(Cl)(Cl)COP(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(OCC(Cl)(Cl)Cl
)=O
InChI:   InChI=1/C13H14Cl6FN2O8P/c14-12(15,16)4-28-31(26,29-5-13(17,18)19)27-3-8-7(23)1-9(30-8)22-2-6(20)10(24)21-11(22)25/h2,7-9,23H,1,3-5H2,(H,21,24,25)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.951 g/mol  logS: -5.95866  SlogP: 3.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204539  Sterimol/B1: 4.86075  Sterimol/B2: 4.95273  Sterimol/B3: 5.98443
  Sterimol/B4: 6.12964  Sterimol/L: 16.5461 
 
 Surface and Volume Properties
  Accessible surface: 741.234  Positive charged surface: 231.529  Negative charged surface: 509.705  Volume: 404.125
  Hydrophobic surface: 202.257  Hydrophilic surface: 538.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.