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ANALYTICONDISCOVERY-ZINC04235399

 MMsINC code: MMs00031403
Type: Neutral
Formula: C20H22N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NC(=O)COC)C1
InChI:   InChI=1/C20H22N2O6/c1-25-11-17(23)21-15-9-26-19-16(10-27-18(15)19)28-20(24)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,15-16,18-19H,9-11H2,1H3,(H,21,23)(H,22,24)/t15-,16+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.43984  SlogP: 1.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186197  Sterimol/B1: 2.75496  Sterimol/B2: 3.58747  Sterimol/B3: 4.54995
  Sterimol/B4: 5.50907  Sterimol/L: 22.2665 
 
 Surface and Volume Properties
  Accessible surface: 667.326  Positive charged surface: 471.448  Negative charged surface: 185.376  Volume: 355.25
  Hydrophobic surface: 537.8  Hydrophilic surface: 129.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.