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CHEMBRIDGE-ZINC04976619

 MMsINC code: MMs00816431
Type: Neutral
Formula: C16H17FN2O4
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C16H17FN2O4/c1-10(20)18-13(9-11-4-6-12(17)7-5-11)15(21)19-8-2-3-14(19)16(22)23/h4-7,9,14H,2-3,8H2,1H3,(H,18,20)(H,22,23)/b13-9-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.32 g/mol  logS: -3.01952  SlogP: 1.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103613  Sterimol/B1: 1.99218  Sterimol/B2: 3.23563  Sterimol/B3: 4.82087
  Sterimol/B4: 7.21709  Sterimol/L: 14.9041 
 
 Surface and Volume Properties
  Accessible surface: 515.088  Positive charged surface: 296.065  Negative charged surface: 219.023  Volume: 285.625
  Hydrophobic surface: 383.526  Hydrophilic surface: 131.562
 
 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


MMs00816432
CHEMBRIDGE-ZINC04976619