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PUBCHEM-ZINC05852703

 MMsINC code: MMs03417750
Type: Neutral
Formula: C12H8F5NO3
SMILES:   Fc1c2c(NC(OC2(OCC=C)C(F)(F)F)=O)ccc1F
InChI:   InChI=1/C12H8F5NO3/c1-2-5-20-11(12(15,16)17)8-7(18-10(19)21-11)4-3-6(13)9(8)14/h2-4H,1,5H2,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.19 g/mol  logS: -4.15397  SlogP: 4.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171593  Sterimol/B1: 2.34694  Sterimol/B2: 3.9488  Sterimol/B3: 5.08457
  Sterimol/B4: 5.25447  Sterimol/L: 12.8819 
 
 Surface and Volume Properties
  Accessible surface: 442.997  Positive charged surface: 182.138  Negative charged surface: 260.859  Volume: 224.125
  Hydrophobic surface: 225.67  Hydrophilic surface: 217.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.