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ASINEX-ZINC04906524

 MMsINC code: MMs00401582
Type: Ionized
Formula: C22H20NO6-
SMILES:   O(C)c1cc(ccc1)C\1N(CCCC(=O)[O-])C(=O)C(=O)/C/1=C(/O)\c1ccccc
1
InChI:   InChI=1/C22H21NO6/c1-29-16-10-5-9-15(13-16)19-18(20(26)14-7-3-2-4-8-14)21(27)22(28)23(19)12-6-11-17(24)25/h2-5,7-10,13,19,26H,6,11-12H2,1H3,(H,24,25)/p-1/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -4.25296  SlogP: 1.7425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.378366  Sterimol/B1: 2.51276  Sterimol/B2: 3.41909  Sterimol/B3: 7.5009
  Sterimol/B4: 8.4645  Sterimol/L: 14.2132 
 
 Surface and Volume Properties
  Accessible surface: 640.737  Positive charged surface: 372.752  Negative charged surface: 267.985  Volume: 368.5
  Hydrophobic surface: 419.457  Hydrophilic surface: 221.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00401575
ASINEX-ZINC04906524