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AURORAFEINCHEMIE-ZINC04776331

 MMsINC code: MMs00470870
Type: Neutral
Formula: C11H10ClF3N2O2
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)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=118.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.66 g/mol  logS: -2.70447  SlogP: 3.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996429  Sterimol/B1: 3.10743  Sterimol/B2: 3.64168  Sterimol/B3: 3.87067
  Sterimol/B4: 5.80456  Sterimol/L: 12.1574 
 
 Surface and Volume Properties
  Accessible surface: 448.242  Positive charged surface: 211.557  Negative charged surface: 236.686  Volume: 223
  Hydrophobic surface: 249.184  Hydrophilic surface: 199.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00470871
AURORAFEINCHEMIE-ZINC04776331