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CHEMSTAR-ZINC04119571

 MMsINC code: MMs01106540
Type: Neutral
Formula: C9H9ClF3O2P
SMILES:   Clc1ccc(cc1)C(P(O)(=O)C)C(F)(F)F
InChI:   InChI=1/C9H9ClF3O2P/c1-16(14,15)8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.59 g/mol  logS: -2.59682  SlogP: 3.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2676  Sterimol/B1: 2.1189  Sterimol/B2: 3.63253  Sterimol/B3: 4.01005
  Sterimol/B4: 6.56889  Sterimol/L: 12.3443 
 
 Surface and Volume Properties
  Accessible surface: 413.284  Positive charged surface: 161.027  Negative charged surface: 252.257  Volume: 204
  Hydrophobic surface: 242.559  Hydrophilic surface: 170.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01106541
CHEMSTAR-ZINC04119571