MMsINC Database Search


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MMsINC code: MMs00804761

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

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

InChI:

InChI=1/C20H20N2O5/c1-24-15-6-5-13(10-16(15)25-2)19(22-23)20-14-11-18(27-4)17(26-3)9-12(14)7-8-21-20/h5-11,23H,1-4H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.113 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.24709	SlogP: 3.4958	Reactive groups: 0

Topological Properties
Globularity: 0.0368976	Sterimol/B1: 2.52923	Sterimol/B2: 4.30271	Sterimol/B3: 4.93449
Sterimol/B4: 6.28375	Sterimol/L: 18.6713

Surface and Volume Properties
Accessible surface: 606.907	Positive charged surface: 479.254	Negative charged surface: 118.278	Volume: 340.25
Hydrophobic surface: 516.15	Hydrophilic surface: 90.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.