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IBS-ZINC06759354

 MMsINC code: MMs01969584
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NCCC(OC)=O)C2c1ccccc1
InChI:   InChI=1/C22H26N2O5/c1-27-18-13-16-10-12-24(22(26)23-11-9-20(25)29-3)21(15-7-5-4-6-8-15)17(16)14-19(18)28-2/h4-8,13-14,21H,9-12H2,1-3H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.60886  SlogP: 3.01947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673093  Sterimol/B1: 2.00655  Sterimol/B2: 3.03593  Sterimol/B3: 5.15829
  Sterimol/B4: 10.2019  Sterimol/L: 18.8199 
 
 Surface and Volume Properties
  Accessible surface: 681.96  Positive charged surface: 541.765  Negative charged surface: 140.195  Volume: 380.75
  Hydrophobic surface: 603.198  Hydrophilic surface: 78.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.