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IBS-ZINC04090860

 MMsINC code: MMs01880709
Type: Ionized
Formula: C22H21N2O6-
SMILES:   O(C)c1cc(ccc1O)\C=C\C(=O)NCCc1c2cc(OC)ccc2[nH]c1C(=O)[O-]
InChI:   InChI=1/C22H22N2O6/c1-29-14-5-6-17-16(12-14)15(21(24-17)22(27)28)9-10-23-20(26)8-4-13-3-7-18(25)19(11-13)30-2/h3-8,11-12,24-25H,9-10H2,1-2H3,(H,23,26)(H,27,28)/p-1/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.418 g/mol  logS: -4.27768  SlogP: 1.62627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260286  Sterimol/B1: 2.45031  Sterimol/B2: 2.92449  Sterimol/B3: 4.33825
  Sterimol/B4: 10.7139  Sterimol/L: 19.8402 
 
 Surface and Volume Properties
  Accessible surface: 703.222  Positive charged surface: 456.014  Negative charged surface: 242.905  Volume: 379.25
  Hydrophobic surface: 494.922  Hydrophilic surface: 208.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01880708
IBS-ZINC04090860