MMsINC Database Search


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MMsINC code: MMs00926609

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1N=C(CC1C(=O)Nc1ccc(cc1)C)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22N2O5/c1-12-5-7-14(8-6-12)21-20(23)18-11-15(22-27-18)13-9-16(24-2)19(26-4)17(10-13)25-3/h5-10,18H,11H2,1-4H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.656 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.56959	SlogP: 3.15252	Reactive groups: 0

Topological Properties
Globularity: 0.162306	Sterimol/B1: 2.25743	Sterimol/B2: 4.8335	Sterimol/B3: 5.73412
Sterimol/B4: 6.91435	Sterimol/L: 17.1871

Surface and Volume Properties
Accessible surface: 669.131	Positive charged surface: 480.931	Negative charged surface: 188.2	Volume: 353.25
Hydrophobic surface: 562.797	Hydrophilic surface: 106.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.