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APOLLO-ZINC04334622

 MMsINC code: MMs00059136
Type: Neutral
Formula: C9H8ClF2NO2
SMILES:   Clc1ccc(cc1)C(F)(F)C(N)C(O)=O
InChI:   InChI=1/C9H8ClF2NO2/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.617 g/mol  logS: -2.48327  SlogP: 2.1552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808428  Sterimol/B1: 2.4171  Sterimol/B2: 3.11511  Sterimol/B3: 3.16181
  Sterimol/B4: 4.8047  Sterimol/L: 13.0765 
 
 Surface and Volume Properties
  Accessible surface: 384.429  Positive charged surface: 156.685  Negative charged surface: 227.743  Volume: 185.5
  Hydrophobic surface: 208.494  Hydrophilic surface: 175.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00059137
APOLLO-ZINC04334622