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CHEMBLOCK-ZINC00141610

 MMsINC code: MMs00501785
Type: Neutral
Formula: C14H16F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C14H16F3NO3/c1-3-8(2)11(13(20)21)18-12(19)9-4-6-10(7-5-9)14(15,16)17/h4-8,11H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.28 g/mol  logS: -3.82937  SlogP: 3.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981645  Sterimol/B1: 2.31306  Sterimol/B2: 2.6576  Sterimol/B3: 4.42236
  Sterimol/B4: 7.40564  Sterimol/L: 14.436 
 
 Surface and Volume Properties
  Accessible surface: 506.17  Positive charged surface: 236.386  Negative charged surface: 269.784  Volume: 260.5
  Hydrophobic surface: 256  Hydrophilic surface: 250.17
 
 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


MMs00501786
CHEMBLOCK-ZINC00141610