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ASINEX-ZINC00129780

 MMsINC code: MMs00080028
Type: Neutral
Formula: C15H16F3NO3
SMILES:   FC(F)(F)c1cc(NC(=O)C2CCCCC2C(O)=O)ccc1
InChI:   InChI=1/C15H16F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)(H,21,22)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.291 g/mol  logS: -3.73514  SlogP: 3.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087701  Sterimol/B1: 2.26021  Sterimol/B2: 4.03689  Sterimol/B3: 5.38321
  Sterimol/B4: 5.45746  Sterimol/L: 15.2004 
 
 Surface and Volume Properties
  Accessible surface: 511.322  Positive charged surface: 270.555  Negative charged surface: 240.767  Volume: 265
  Hydrophobic surface: 307.412  Hydrophilic surface: 203.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00080029
ASINEX-ZINC00129780