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ENAMINE-ZINC03456582

 MMsINC code: MMs01454359
Type: Neutral
Formula: C20H19NO6
SMILES:   O(C)c1cc(OC)c(OC)cc1C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C20H19NO6/c1-24-17-9-19(26-3)18(25-2)8-13(17)20(23)27-11-16(22)14-10-21-15-7-5-4-6-12(14)15/h4-10,21H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -4.3069  SlogP: 3.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00569784  Sterimol/B1: 2.38178  Sterimol/B2: 2.38277  Sterimol/B3: 2.56044
  Sterimol/B4: 9.42986  Sterimol/L: 19.7455 
 
 Surface and Volume Properties
  Accessible surface: 647.367  Positive charged surface: 456.422  Negative charged surface: 185.257  Volume: 341.75
  Hydrophobic surface: 516.461  Hydrophilic surface: 130.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.