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PUBCHEM-ZINC05454563

 MMsINC code: MMs03273965
Type: Neutral
Formula: C14H18FNO4
SMILES:   Fc1ccc(OCC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C14H18FNO4/c1-9(2)7-12(14(18)19)16-13(17)8-20-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.299 g/mol  logS: -3.45807  SlogP: 1.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784983  Sterimol/B1: 1.97216  Sterimol/B2: 3.55973  Sterimol/B3: 5.00142
  Sterimol/B4: 6.37562  Sterimol/L: 15.9191 
 
 Surface and Volume Properties
  Accessible surface: 533.431  Positive charged surface: 312.259  Negative charged surface: 221.172  Volume: 263.125
  Hydrophobic surface: 360.04  Hydrophilic surface: 173.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03273966
PUBCHEM-ZINC05454563