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AURORAFEINCHEMIE-ZINC04776331

 MMsINC code: MMs00470871
Type: Ionized
Formula: C11H9ClF3N2O2-
SMILES:   Clc1cc(cnc1N1CCCC1C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C11H10ClF3N2O2/c12-7-4-6(11(13,14)15)5-16-9(7)17-3-1-2-8(17)10(18)19/h4-5,8H,1-3H2,(H,18,19)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.652 g/mol  logS: -2.96492  SlogP: 1.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065684  Sterimol/B1: 3.31982  Sterimol/B2: 3.77299  Sterimol/B3: 3.865
  Sterimol/B4: 6.15192  Sterimol/L: 12.3963 
 
 Surface and Volume Properties
  Accessible surface: 446.716  Positive charged surface: 192.299  Negative charged surface: 254.417  Volume: 224.25
  Hydrophobic surface: 257.101  Hydrophilic surface: 189.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00470870
AURORAFEINCHEMIE-ZINC04776331