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PUBCHEM-ZINC06524414

 MMsINC code: MMs03782490
Type: Neutral
Formula: C14H9ClF3NO3
SMILES:   Clc1cc(O)c2NC(OC(c2c1)(C#CC1CC1)C(F)(F)F)=O
InChI:   InChI=1/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=52.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.677 g/mol  logS: -5.41897  SlogP: 4.51011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104402  Sterimol/B1: 3.51299  Sterimol/B2: 3.60617  Sterimol/B3: 4.6673
  Sterimol/B4: 6.81014  Sterimol/L: 13.513 
 
 Surface and Volume Properties
  Accessible surface: 501.877  Positive charged surface: 210.863  Negative charged surface: 291.014  Volume: 256.75
  Hydrophobic surface: 249.731  Hydrophilic surface: 252.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.