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NCID-ZINC04963911

 MMsINC code: MMs02420558
Type: Neutral
Formula: C13H17F3NO4P
SMILES:   P(OCC)(OCC)(O\N=C(/C)\c1cc(ccc1)C(F)(F)F)=O
InChI:   InChI=1/C13H17F3NO4P/c1-4-19-22(18,20-5-2)21-17-10(3)11-7-6-8-12(9-11)13(14,15)16/h6-9H,4-5H2,1-3H3/b17-10+

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Potential Energy
Epot(MMFF94)=68.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.25 g/mol  logS: -3.76843  SlogP: 3.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103711  Sterimol/B1: 3.38759  Sterimol/B2: 3.90612  Sterimol/B3: 5.0594
  Sterimol/B4: 6.04073  Sterimol/L: 16.1467 
 
 Surface and Volume Properties
  Accessible surface: 584.387  Positive charged surface: 302.459  Negative charged surface: 281.928  Volume: 286.75
  Hydrophobic surface: 371.34  Hydrophilic surface: 213.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.