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IBS-ZINC02087551

 MMsINC code: MMs01781926
Type: Neutral
Formula: C22H24N2O6
SMILES:   OC(=O)c1cc(ccc1NC(=O)C(C)C)-c1cc(C(O)=O)c(NC(=O)C(C)C)cc1
InChI:   InChI=1/C22H24N2O6/c1-11(2)19(25)23-17-7-5-13(9-15(17)21(27)28)14-6-8-18(16(10-14)22(29)30)24-20(26)12(3)4/h5-12H,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.97604  SlogP: 3.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218279  Sterimol/B1: 2.62761  Sterimol/B2: 4.13473  Sterimol/B3: 4.72883
  Sterimol/B4: 7.60213  Sterimol/L: 20.7733 
 
 Surface and Volume Properties
  Accessible surface: 701.527  Positive charged surface: 426.533  Negative charged surface: 263.559  Volume: 380.5
  Hydrophobic surface: 402.499  Hydrophilic surface: 299.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01781927
IBS-ZINC02087551