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CHEMBRIDGE-ZINC03880252

 MMsINC code: MMs00756329
Type: Neutral
Formula: C22H28N2O8
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1ccc(NC=C(C(OCC)=O)C(OCC)=O)cc1)CC
InChI:   InChI=1/C22H28N2O8/c1-5-29-19(25)17(20(26)30-6-2)13-23-15-9-11-16(12-10-15)24-14-18(21(27)31-7-3)22(28)32-8-4/h9-14,23-24H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.472 g/mol  logS: -4.48364  SlogP: 2.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562134  Sterimol/B1: 2.45953  Sterimol/B2: 2.53681  Sterimol/B3: 2.61969
  Sterimol/B4: 7.19446  Sterimol/L: 22.1458 
 
 Surface and Volume Properties
  Accessible surface: 791.406  Positive charged surface: 532.296  Negative charged surface: 259.11  Volume: 421
  Hydrophobic surface: 565.078  Hydrophilic surface: 226.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.