MMsINC Database Search


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MMsINC code: MMs01050302

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

o1nc(cc1C(=O)NCCc1cc(OC)c(OC)cc1)-c1ccccc1O

InChI:

InChI=1/C20H20N2O5/c1-25-17-8-7-13(11-18(17)26-2)9-10-21-20(24)19-12-15(22-27-19)14-5-3-4-6-16(14)23/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)=106.455 kcal/mol

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

Topological Properties
Globularity: 0.0409883	Sterimol/B1: 2.19755	Sterimol/B2: 3.54007	Sterimol/B3: 4.6465
Sterimol/B4: 7.30063	Sterimol/L: 22.0681

Surface and Volume Properties
Accessible surface: 671.163	Positive charged surface: 450.6	Negative charged surface: 220.563	Volume: 345.5
Hydrophobic surface: 532.576	Hydrophilic surface: 138.587

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.