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MMsINC code: MMs01794161

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)\C(=C/C(O)=O)\c1nccc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C22H21NO6/c1-26-17-6-5-13(9-18(17)27-2)16(12-21(24)25)22-15-11-20(29-4)19(28-3)10-14(15)7-8-23-22/h5-12H,1-4H3,(H,24,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.416 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -4.61177	SlogP: 3.60279	Reactive groups: 0

Topological Properties
Globularity: 0.282436	Sterimol/B1: 2.23775	Sterimol/B2: 5.44822	Sterimol/B3: 6.3531
Sterimol/B4: 8.77532	Sterimol/L: 15.8817

Surface and Volume Properties
Accessible surface: 631.675	Positive charged surface: 480.781	Negative charged surface: 144.243	Volume: 366.75
Hydrophobic surface: 511.918	Hydrophilic surface: 119.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01794162
IBS-ZINC02137487