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IBS-ZINC03985172

 MMsINC code: MMs01873358
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c[nH]nc1-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C19H18N2O4/c1-2-11-7-13(16(23)9-15(11)22)19-14(10-20-21-19)12-3-4-17-18(8-12)25-6-5-24-17/h3-4,7-10,22-23H,2,5-6H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.84387  SlogP: 3.48847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111388  Sterimol/B1: 2.33618  Sterimol/B2: 3.307  Sterimol/B3: 4.43405
  Sterimol/B4: 10.056  Sterimol/L: 13.82 
 
 Surface and Volume Properties
  Accessible surface: 554.841  Positive charged surface: 375.903  Negative charged surface: 178.938  Volume: 314.875
  Hydrophobic surface: 352.834  Hydrophilic surface: 202.007
 
 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.