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NCID-ZINC01713072

 MMsINC code: MMs02339663
Type: Neutral
Formula: C13H20F6O6P2
SMILES:   P(OCC)(OCC)(=O)C=1C(F)(F)C(F)(F)C(F)(F)C=1P(OCC)(OCC)=O
InChI:   InChI=1/C13H20F6O6P2/c1-5-22-26(20,23-6-2)9-10(27(21,24-7-3)25-8-4)12(16,17)13(18,19)11(9,14)15/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.233 g/mol  logS: -3.83684  SlogP: 4.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361964  Sterimol/B1: 2.53447  Sterimol/B2: 4.469  Sterimol/B3: 4.68404
  Sterimol/B4: 9.49342  Sterimol/L: 11.9389 
 
 Surface and Volume Properties
  Accessible surface: 578.492  Positive charged surface: 279.995  Negative charged surface: 298.497  Volume: 333.375
  Hydrophobic surface: 274.276  Hydrophilic surface: 304.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.