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IBS-ZINC03984092

 MMsINC code: MMs01872643
Type: Neutral
Formula: C20H18N2O6
SMILES:   O1c2cc(ccc2OC1)-c1cn[nH]c1-c1cc(CC)c(OCC(O)=O)cc1O
InChI:   InChI=1/C20H18N2O6/c1-2-11-5-13(15(23)7-17(11)26-9-19(24)25)20-14(8-21-22-20)12-3-4-16-18(6-12)28-10-27-16/h3-8,23H,2,9-10H2,1H3,(H,21,22)(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -4.95754  SlogP: 3.20377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187607  Sterimol/B1: 2.15319  Sterimol/B2: 4.66403  Sterimol/B3: 6.61435
  Sterimol/B4: 6.84542  Sterimol/L: 14.4969 
 
 Surface and Volume Properties
  Accessible surface: 616.824  Positive charged surface: 410.047  Negative charged surface: 206.777  Volume: 343
  Hydrophobic surface: 352.301  Hydrophilic surface: 264.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs01872644
IBS-ZINC03984092