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KEYORGANICS-ZINC04073762

 MMsINC code: MMs02121242
Type: Neutral
Formula: C15H10ClF3N2O4
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)

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Potential Energy
Epot(MMFF94)=83.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.702 g/mol  logS: -4.0914  SlogP: 4.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179891  Sterimol/B1: 3.13142  Sterimol/B2: 3.35912  Sterimol/B3: 6.07739
  Sterimol/B4: 9.50856  Sterimol/L: 12.2106 
 
 Surface and Volume Properties
  Accessible surface: 563.88  Positive charged surface: 241.738  Negative charged surface: 322.142  Volume: 285.5
  Hydrophobic surface: 332.406  Hydrophilic surface: 231.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02121243
KEYORGANICS-ZINC04073762