MMsINC Database Search


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MMsINC code: MMs00980582

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O1N=C(CC1C(=O)Nc1cc(ccc1O)C)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22N2O6/c1-11-5-6-15(23)14(7-11)21-20(24)18-10-13(22-28-18)12-8-16(25-2)19(27-4)17(9-12)26-3/h5-9,18,23H,10H2,1-4H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.279 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.20764	SlogP: 2.85812	Reactive groups: 0

Topological Properties
Globularity: 0.192289	Sterimol/B1: 2.00365	Sterimol/B2: 3.21291	Sterimol/B3: 6.69212
Sterimol/B4: 8.24728	Sterimol/L: 16.3248

Surface and Volume Properties
Accessible surface: 677.257	Positive charged surface: 493.814	Negative charged surface: 183.443	Volume: 356.625
Hydrophobic surface: 529.844	Hydrophilic surface: 147.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.