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IBS-ZINC00245650

 MMsINC code: MMs01733639
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1c2cc(ccc2OC1)-c1cn[nH]c1-c1cc(CCC)c(O)cc1O
InChI:   InChI=1/C19H18N2O4/c1-2-3-12-6-13(16(23)8-15(12)22)19-14(9-20-21-19)11-4-5-17-18(7-11)25-10-24-17/h4-9,22-23H,2-3,10H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -5.06459  SlogP: 3.83607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103656  Sterimol/B1: 3.01712  Sterimol/B2: 3.80328  Sterimol/B3: 5.00723
  Sterimol/B4: 6.64764  Sterimol/L: 16.7897 
 
 Surface and Volume Properties
  Accessible surface: 573.027  Positive charged surface: 394.219  Negative charged surface: 178.807  Volume: 316.875
  Hydrophobic surface: 371.485  Hydrophilic surface: 201.542
 
 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.