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CHEMBRIDGE-ZINC02117140

 MMsINC code: MMs00702664
Type: Ionized
Formula: C22H23N2O6-
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C22H24N2O6/c1-29-17-9-5-15(6-10-17)14-19(22(28)23-13-3-4-20(25)26)24-21(27)16-7-11-18(30-2)12-8-16/h5-12,14H,3-4,13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/p-1/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.434 g/mol  logS: -4.48359  SlogP: 1.121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458353  Sterimol/B1: 2.27236  Sterimol/B2: 3.6551  Sterimol/B3: 4.10237
  Sterimol/B4: 12.1024  Sterimol/L: 19.9516 
 
 Surface and Volume Properties
  Accessible surface: 730.723  Positive charged surface: 476.713  Negative charged surface: 254.009  Volume: 391.875
  Hydrophobic surface: 538.553  Hydrophilic surface: 192.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00702663
CHEMBRIDGE-ZINC02117140