MMsINC Database Search


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MMsINC code: MMs00919826

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O5/c1-25-17-8-3-13(11-19(17)26-2)9-10-21-20(24)16-12-18(27-22-16)14-4-6-15(23)7-5-14/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.887 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.29364	SlogP: 3.03687	Reactive groups: 0

Topological Properties
Globularity: 0.033914	Sterimol/B1: 2.14468	Sterimol/B2: 3.29467	Sterimol/B3: 4.26092
Sterimol/B4: 7.303	Sterimol/L: 22.6246

Surface and Volume Properties
Accessible surface: 674.875	Positive charged surface: 446.888	Negative charged surface: 227.988	Volume: 345.625
Hydrophobic surface: 520.423	Hydrophilic surface: 154.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.