MMsINC Database Search


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MMsINC code: MMs01794162

Type: Ionized
Formula: C₂₂H₂₀NO₆-

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)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.873 kcal/mol

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -4.87222	SlogP: 2.26809	Reactive groups: 0

Topological Properties
Globularity: 0.196727	Sterimol/B1: 2.22291	Sterimol/B2: 5.06993	Sterimol/B3: 6.97667
Sterimol/B4: 8.74093	Sterimol/L: 16.7391

Surface and Volume Properties
Accessible surface: 653.657	Positive charged surface: 485.024	Negative charged surface: 162.292	Volume: 371.375
Hydrophobic surface: 534.191	Hydrophilic surface: 119.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01794161
IBS-ZINC02137487