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PUBCHEM-ZINC00256169

 MMsINC code: MMs02646445
Type: Ionized
Formula: C9H8ClF3O2P-
SMILES:   Clc1cc(ccc1)C(P(=O)([O-])C)C(F)(F)F
InChI:   InChI=1/C9H9ClF3O2P/c1-16(14,15)8(9(11,12)13)6-3-2-4-7(10)5-6/h2-5,8H,1H3,(H,14,15)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.582 g/mol  logS: -2.66834  SlogP: 2.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170346  Sterimol/B1: 3.11421  Sterimol/B2: 3.8637  Sterimol/B3: 4.62453
  Sterimol/B4: 4.62481  Sterimol/L: 11.6556 
 
 Surface and Volume Properties
  Accessible surface: 408.737  Positive charged surface: 135.07  Negative charged surface: 273.667  Volume: 200.375
  Hydrophobic surface: 251.182  Hydrophilic surface: 157.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02646444
PUBCHEM-ZINC00256169