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ENAMINE-ZINC02274465

 MMsINC code: MMs01249134
Type: Neutral
Formula: C6H14F3NO3P+
SMILES:   P(OCC)(OCC)(=O)C([NH3+])C(F)(F)F
InChI:   InChI=1/C6H13F3NO3P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5H,3-4,10H2,1-2H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.15 g/mol  logS: -0.89649  SlogP: 0.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224871  Sterimol/B1: 2.49738  Sterimol/B2: 2.99103  Sterimol/B3: 4.53141
  Sterimol/B4: 6.98121  Sterimol/L: 11.2182 
 
 Surface and Volume Properties
  Accessible surface: 409.153  Positive charged surface: 265.102  Negative charged surface: 144.052  Volume: 188
  Hydrophobic surface: 200.912  Hydrophilic surface: 208.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01249135
ENAMINE-ZINC02274465