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KEYORGANICS-ZINC01397896

 MMsINC code: MMs02104464
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-/m1/s1

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Potential Energy
Epot(MMFF94)=95.2497 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: 0.159528  Sterimol/B1: 4.20973  Sterimol/B2: 4.92224  Sterimol/B3: 5.03577
  Sterimol/B4: 7.10205  Sterimol/L: 13.4313 
 
 Surface and Volume Properties
  Accessible surface: 567.081  Positive charged surface: 247.588  Negative charged surface: 319.492  Volume: 294.125
  Hydrophobic surface: 408.259  Hydrophilic surface: 158.822
 
 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.