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IBS-ZINC04704534

 MMsINC code: MMs01889192
Type: Ionized
Formula: C22H19N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C/1\C(=O)N(c2ccc(cc2)CC)C(=O)NC
\1=O
InChI:   InChI=1/C22H20N2O6/c1-3-14-4-8-16(9-5-14)24-20(26)18(19(25)23-22(24)29)12-15-6-10-17(11-7-15)30-13(2)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,29)/p-1/b18-12-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.402 g/mol  logS: -6.15199  SlogP: 1.43257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606516  Sterimol/B1: 2.57782  Sterimol/B2: 2.64717  Sterimol/B3: 4.64643
  Sterimol/B4: 10.9093  Sterimol/L: 16.0294 
 
 Surface and Volume Properties
  Accessible surface: 672.182  Positive charged surface: 377.848  Negative charged surface: 294.334  Volume: 376.125
  Hydrophobic surface: 410.661  Hydrophilic surface: 261.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01889191
IBS-ZINC04704534