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ASINEX-ZINC04170584

 MMsINC code: MMs00314647
Type: Ionized
Formula: C22H20NO6-
SMILES:   O(C)c1ccc(cc1)C\1N(CCC(=O)[O-])C(=O)C(=O)/C/1=C(\O)/c1ccc(cc
1)C
InChI:   InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,19,26H,11-12H2,1-2H3,(H,24,25)/p-1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -4.52511  SlogP: 1.66082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0920257  Sterimol/B1: 4.1475  Sterimol/B2: 4.16597  Sterimol/B3: 6.33092
  Sterimol/B4: 8.06183  Sterimol/L: 15.8759 
 
 Surface and Volume Properties
  Accessible surface: 656.301  Positive charged surface: 380.702  Negative charged surface: 275.599  Volume: 369.75
  Hydrophobic surface: 453.609  Hydrophilic surface: 202.692
 
 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:


MMs00314638
ASINEX-ZINC04170584