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NCID-ZINC04972529

 MMsINC code: MMs02421256
Type: Neutral
Formula: C19H21NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C(/C(O)=O)\c1cc(OC)ccc1N
InChI:   InChI=1/C19H21NO6/c1-23-12-5-6-15(20)13(10-12)14(19(21)22)7-11-8-16(24-2)18(26-4)17(9-11)25-3/h5-10H,20H2,1-4H3,(H,21,22)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -3.55999  SlogP: 2.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332066  Sterimol/B1: 2.15877  Sterimol/B2: 2.49561  Sterimol/B3: 7.2823
  Sterimol/B4: 9.18161  Sterimol/L: 12.4061 
 
 Surface and Volume Properties
  Accessible surface: 589.463  Positive charged surface: 464.338  Negative charged surface: 125.125  Volume: 335.625
  Hydrophobic surface: 431.639  Hydrophilic surface: 157.824
 
 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


MMs02421257
NCID-ZINC04972529