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KEYORGANICS-ZINC03128577

 MMsINC code: MMs02113125
Type: Neutral
Formula: C12H7ClF3NO3
SMILES:   Clc1cc(cnc1OC=1C(=O)C=COC=1C)C(F)(F)F
InChI:   InChI=1/C12H7ClF3NO3/c1-6-10(9(18)2-3-19-6)20-11-8(13)4-7(5-17-11)12(14,15)16/h2-5H,1H3

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Potential Energy
Epot(MMFF94)=65.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.639 g/mol  logS: -3.9258  SlogP: 3.7886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995353  Sterimol/B1: 2.5282  Sterimol/B2: 2.71227  Sterimol/B3: 4.77538
  Sterimol/B4: 6.48259  Sterimol/L: 13.0789 
 
 Surface and Volume Properties
  Accessible surface: 465.935  Positive charged surface: 171.384  Negative charged surface: 294.551  Volume: 229.375
  Hydrophobic surface: 323.493  Hydrophilic surface: 142.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.