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IBS-ZINC00407291

 MMsINC code: MMs01735827
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1c2cc(ccc2OC1)-c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C19H18N2O4/c1-3-11-6-13(15(23)8-14(11)22)19-18(10(2)20-21-19)12-4-5-16-17(7-12)25-9-24-16/h4-8,22-23H,3,9H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.86276  SlogP: 3.75439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179583  Sterimol/B1: 2.2903  Sterimol/B2: 4.40979  Sterimol/B3: 6.2602
  Sterimol/B4: 7.76065  Sterimol/L: 12.9486 
 
 Surface and Volume Properties
  Accessible surface: 570.443  Positive charged surface: 376.861  Negative charged surface: 193.582  Volume: 314.875
  Hydrophobic surface: 345.12  Hydrophilic surface: 225.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.