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ENAMINE-ZINC02643863

 MMsINC code: MMs01270704
Type: Neutral
Formula: C23H22N2O9
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(OCc2cc([N+](=O)[O-])cc3c2OCOC3)=O)c
1C
InChI:   InChI=1/C23H22N2O9/c1-13-19(14(2)34-24-13)11-31-20-5-4-15(8-21(20)29-3)23(26)32-10-17-7-18(25(27)28)6-16-9-30-12-33-22(16)17/h4-8H,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.434 g/mol  logS: -5.48745  SlogP: 4.80994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475294  Sterimol/B1: 2.06476  Sterimol/B2: 5.21659  Sterimol/B3: 7.17356
  Sterimol/B4: 7.82534  Sterimol/L: 20.2952 
 
 Surface and Volume Properties
  Accessible surface: 754.88  Positive charged surface: 450.795  Negative charged surface: 304.085  Volume: 410.75
  Hydrophobic surface: 538.291  Hydrophilic surface: 216.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.