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NCID-ZINC01632565

 MMsINC code: MMs02277080
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\c1ccc(OCC)cc1
InChI:   InChI=1/C18H21NO4/c1-5-23-15-8-6-14(7-9-15)19-12-13-10-16(20-2)18(22-4)17(11-13)21-3/h6-12H,5H2,1-4H3/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.83835  SlogP: 3.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290626  Sterimol/B1: 2.80598  Sterimol/B2: 3.47287  Sterimol/B3: 5.34164
  Sterimol/B4: 6.45042  Sterimol/L: 19.0936 
 
 Surface and Volume Properties
  Accessible surface: 617.322  Positive charged surface: 481.313  Negative charged surface: 136.008  Volume: 316.5
  Hydrophobic surface: 550.862  Hydrophilic surface: 66.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.