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PUBCHEM-ZINC05907410

 MMsINC code: MMs03439263
Type: Ionized
Formula: C22H21N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C/c1ccccc1)\C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C22H22N2O5/c1-29-18-10-7-17(8-11-18)15-19(22(28)23-14-13-21(26)27)24-20(25)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/p-1/b12-9-,19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.419 g/mol  logS: -4.73726  SlogP: 1.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201542  Sterimol/B1: 2.99275  Sterimol/B2: 5.08092  Sterimol/B3: 5.10756
  Sterimol/B4: 6.72166  Sterimol/L: 17.8229 
 
 Surface and Volume Properties
  Accessible surface: 643.299  Positive charged surface: 391.191  Negative charged surface: 252.108  Volume: 380.125
  Hydrophobic surface: 476.189  Hydrophilic surface: 167.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03439262
PUBCHEM-ZINC05907410