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PUBCHEM-ZINC02956419

 MMsINC code: MMs02966514
Type: Neutral
Formula: C19H19FN2O5
SMILES:   Fc1ccc(cc1)\C=C(\NC(=O)c1occc1)/C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C19H19FN2O5/c1-11(2)16(19(25)26)22-17(23)14(10-12-5-7-13(20)8-6-12)21-18(24)15-4-3-9-27-15/h3-11,16H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b14-10-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.368 g/mol  logS: -4.81599  SlogP: 2.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754739  Sterimol/B1: 2.36954  Sterimol/B2: 5.13057  Sterimol/B3: 5.19893
  Sterimol/B4: 7.48293  Sterimol/L: 15.7394 
 
 Surface and Volume Properties
  Accessible surface: 605.111  Positive charged surface: 321.344  Negative charged surface: 283.767  Volume: 336.5
  Hydrophobic surface: 440.291  Hydrophilic surface: 164.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02966515
PUBCHEM-ZINC02956419