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KEYORGANICS-ZINC01397895

 MMsINC code: MMs02104463
Type: Neutral
Formula: C16H13ClF3NO3
SMILES:   Clc1cc(cnc1Oc1ccccc1OC(C(=O)C)C)C(F)(F)F
InChI:   InChI=1/C16H13ClF3NO3/c1-9(22)10(2)23-13-5-3-4-6-14(13)24-15-12(17)7-11(8-21-15)16(18,19)20/h3-8,10H,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=95.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.731 g/mol  logS: -4.72785  SlogP: 5.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168564  Sterimol/B1: 2.33621  Sterimol/B2: 3.80053  Sterimol/B3: 6.98302
  Sterimol/B4: 7.58739  Sterimol/L: 14.0847 
 
 Surface and Volume Properties
  Accessible surface: 568.301  Positive charged surface: 246.726  Negative charged surface: 321.576  Volume: 294.875
  Hydrophobic surface: 401.424  Hydrophilic surface: 166.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.