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PUBCHEM-ZINC06206027

 MMsINC code: MMs03613757
Type: Neutral
Formula: C18H19NO6
SMILES:   O1C(C)=C(C(OCC)=O)C(C(C#N)=C1O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H19NO6/c1-5-24-18(21)15-10(2)25-17(20)12(9-19)16(15)11-6-7-13(22-3)14(8-11)23-4/h6-8,16,20H,5H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -3.83166  SlogP: 2.94788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407537  Sterimol/B1: 2.5113  Sterimol/B2: 4.20082  Sterimol/B3: 5.29531
  Sterimol/B4: 10.638  Sterimol/L: 12.8837 
 
 Surface and Volume Properties
  Accessible surface: 595.191  Positive charged surface: 411.522  Negative charged surface: 183.669  Volume: 321.125
  Hydrophobic surface: 413.894  Hydrophilic surface: 181.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.