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IBS-ZINC04039948

 MMsINC code: MMs01876691
Type: Neutral
Formula: C19H20N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1cn[nH]c1-c1ccc(OCC)cc1O
InChI:   InChI=1/C19H20N2O4/c1-4-25-13-6-7-14(16(22)10-13)19-15(11-20-21-19)12-5-8-17(23-2)18(9-12)24-3/h5-11,22H,4H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.75888  SlogP: 3.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127765  Sterimol/B1: 3.28408  Sterimol/B2: 4.29643  Sterimol/B3: 5.0469
  Sterimol/B4: 7.8141  Sterimol/L: 16.121 
 
 Surface and Volume Properties
  Accessible surface: 604.845  Positive charged surface: 451.992  Negative charged surface: 152.852  Volume: 326.5
  Hydrophobic surface: 472.57  Hydrophilic surface: 132.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.