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CHEMDIV-ZINC03908131

 MMsINC code: MMs00919990
Type: Neutral
Formula: C19H18N2O5
SMILES:   o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C19H18N2O5/c1-11-4-6-15(22)13(8-11)20-19(23)14-10-17(26-21-14)12-5-7-16(24-2)18(9-12)25-3/h4-10,22H,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.76205  SlogP: 3.62512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146286  Sterimol/B1: 2.20711  Sterimol/B2: 2.52766  Sterimol/B3: 3.76099
  Sterimol/B4: 7.37287  Sterimol/L: 19.4 
 
 Surface and Volume Properties
  Accessible surface: 628.184  Positive charged surface: 419.233  Negative charged surface: 208.951  Volume: 326
  Hydrophobic surface: 492.001  Hydrophilic surface: 136.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.