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PUBCHEM-ZINC02956419

 MMsINC code: MMs02966515
Type: Ionized
Formula: C19H18FN2O5-
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)/p-1/b14-10-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.36 g/mol  logS: -5.07644  SlogP: 1.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978797  Sterimol/B1: 2.39747  Sterimol/B2: 3.85702  Sterimol/B3: 5.24301
  Sterimol/B4: 8.59468  Sterimol/L: 15.056 
 
 Surface and Volume Properties
  Accessible surface: 627.988  Positive charged surface: 313.711  Negative charged surface: 314.278  Volume: 340.5
  Hydrophobic surface: 465.473  Hydrophilic surface: 162.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02966514
PUBCHEM-ZINC02956419