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PUBCHEM-ZINC00031897

 MMsINC code: MMs02627732
Type: Neutral
Formula: C18H18FNO3
SMILES:   Fc1ccc(NC(=O)CC(C(C)c2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C18H18FNO3/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)20-15-9-7-14(19)8-10-15/h2-10,12,16H,11H2,1H3,(H,20,21)(H,22,23)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.344 g/mol  logS: -3.86078  SlogP: 3.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802034  Sterimol/B1: 2.16135  Sterimol/B2: 2.37109  Sterimol/B3: 5.04048
  Sterimol/B4: 6.01804  Sterimol/L: 16.8101 
 
 Surface and Volume Properties
  Accessible surface: 550.031  Positive charged surface: 325.267  Negative charged surface: 224.764  Volume: 296.75
  Hydrophobic surface: 435.244  Hydrophilic surface: 114.787
 
 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


MMs02627733
PUBCHEM-ZINC00031897