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KEYORGANICS-ZINC04073762

 MMsINC code: MMs02121243
Type: Ionized
Formula: C15H9ClF3N2O4-
SMILES:   Clc1cc(cnc1Oc1ccccc1NC(=O)CC(=O)[O-])C(F)(F)F
InChI:   InChI=1/C15H10ClF3N2O4/c16-9-5-8(15(17,18)19)7-20-14(9)25-11-4-2-1-3-10(11)21-12(22)6-13(23)24/h1-5,7H,6H2,(H,21,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.694 g/mol  logS: -4.35185  SlogP: 2.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176071  Sterimol/B1: 3.02726  Sterimol/B2: 3.35112  Sterimol/B3: 5.8096
  Sterimol/B4: 8.83865  Sterimol/L: 13.0609 
 
 Surface and Volume Properties
  Accessible surface: 536.073  Positive charged surface: 215.79  Negative charged surface: 320.283  Volume: 284.875
  Hydrophobic surface: 319.572  Hydrophilic surface: 216.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02121242
KEYORGANICS-ZINC04073762