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PUBCHEM-ZINC05536505

 MMsINC code: MMs03301255
Type: Neutral
Formula: C20H19NO5
SMILES:   o1nc(C)c(c1-c1ccc(OC)cc1O)-c1c2OCCCOc2ccc1
InChI:   InChI=1/C20H19NO5/c1-12-18(15-5-3-6-17-19(15)25-10-4-9-24-17)20(26-21-12)14-8-7-13(23-2)11-16(14)22/h3,5-8,11,22H,4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -5.30598  SlogP: 4.19252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311527  Sterimol/B1: 3.1166  Sterimol/B2: 4.54061  Sterimol/B3: 5.27325
  Sterimol/B4: 8.55078  Sterimol/L: 13.5198 
 
 Surface and Volume Properties
  Accessible surface: 571.815  Positive charged surface: 398.386  Negative charged surface: 173.428  Volume: 326.375
  Hydrophobic surface: 476.563  Hydrophilic surface: 95.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.