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CHEMDIV-ZINC03022852

 MMsINC code: MMs00903375
Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(cc1)C(=O)NCCOC
InChI:   InChI=1/C21H26N2O6/c1-26-10-9-22-20(24)15-7-5-14(6-8-15)13-23-21(25)16-11-17(27-2)19(29-4)18(12-16)28-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.73882  SlogP: 2.285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589166  Sterimol/B1: 2.2644  Sterimol/B2: 3.2157  Sterimol/B3: 6.5555
  Sterimol/B4: 7.29849  Sterimol/L: 20.3052 
 
 Surface and Volume Properties
  Accessible surface: 741.415  Positive charged surface: 578.923  Negative charged surface: 162.492  Volume: 384.25
  Hydrophobic surface: 627.212  Hydrophilic surface: 114.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.