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PUBCHEM-ZINC04103023

 MMsINC code: MMs03091942
Type: Neutral
Formula: C26H28N2O6
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)C1CC1)C2C1=Cc2cc(OC)c(OC)cc2NC1=O
InChI:   InChI=1/C26H28N2O6/c1-31-20-10-15-7-8-28(26(30)14-5-6-14)24(17(15)12-22(20)33-3)18-9-16-11-21(32-2)23(34-4)13-19(16)27-25(18)29/h9-14,24H,5-8H2,1-4H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.518 g/mol  logS: -4.75351  SlogP: 3.68797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172727  Sterimol/B1: 1.969  Sterimol/B2: 5.7279  Sterimol/B3: 7.50931
  Sterimol/B4: 8.8293  Sterimol/L: 16.6393 
 
 Surface and Volume Properties
  Accessible surface: 739.273  Positive charged surface: 588.424  Negative charged surface: 150.848  Volume: 433.5
  Hydrophobic surface: 620.447  Hydrophilic surface: 118.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.