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IBS-ZINC06624369

 MMsINC code: MMs01958426
Type: Neutral
Formula: C22H26N2O6
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(O)=O)C)C2c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O6/c1-13(21(25)26)23-22(27)24-10-9-15-11-18(29-3)19(30-4)12-17(15)20(24)14-5-7-16(28-2)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,23,27)(H,25,26)/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -3.6922  SlogP: 2.93807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148016  Sterimol/B1: 2.52299  Sterimol/B2: 4.42243  Sterimol/B3: 5.76156
  Sterimol/B4: 8.53675  Sterimol/L: 16.3571 
 
 Surface and Volume Properties
  Accessible surface: 674.776  Positive charged surface: 522.311  Negative charged surface: 152.465  Volume: 385.75
  Hydrophobic surface: 520.854  Hydrophilic surface: 153.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01958427
IBS-ZINC06624369