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NCID-ZINC05369522

 MMsINC code: MMs02455566
Type: Neutral
Formula: C22H28N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)Nc2ccccc2OC)C1OC(=O
)C
InChI:   InChI=1/C22H28N2O11/c1-11(25)31-10-17-19(32-12(2)26)20(33-13(3)27)18(21(35-17)34-14(4)28)24-22(29)23-15-8-6-7-9-16(15)30-5/h6-9,17-21H,10H2,1-5H3,(H2,23,24,29)/t17-,18+,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.469 g/mol  logS: -3.3129  SlogP: 0.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239573  Sterimol/B1: 4.14854  Sterimol/B2: 5.10941  Sterimol/B3: 6.89379
  Sterimol/B4: 8.43428  Sterimol/L: 18.3435 
 
 Surface and Volume Properties
  Accessible surface: 787.632  Positive charged surface: 508.964  Negative charged surface: 278.668  Volume: 436.25
  Hydrophobic surface: 607.53  Hydrophilic surface: 180.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.