MMsINC Database Search


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MMsINC code: MMs01904449

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C)c1c(C(O)=O)c(ccc1OC)\C=N\NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20N2O7/c1-25-13-7-5-11(9-15(13)27-3)18(22)21-20-10-12-6-8-14(26-2)17(28-4)16(12)19(23)24/h5-10H,1-4H3,(H,21,22)(H,23,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.239 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -3.70907	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0110276	Sterimol/B1: 2.29505	Sterimol/B2: 2.49102	Sterimol/B3: 3.47199
Sterimol/B4: 7.49953	Sterimol/L: 20.4459

Surface and Volume Properties
Accessible surface: 656.617	Positive charged surface: 499.254	Negative charged surface: 157.363	Volume: 350.5
Hydrophobic surface: 504.493	Hydrophilic surface: 152.124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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

MMs01904450
IBS-ZINC04879104