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MMsINC code: MMs01338771

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O1c2cc(ccc2OC1)-c1nn(c(c1)C(OCC)=O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H16N2O6/c1-2-26-20(25)16-10-15(12-6-7-17-18(9-12)28-11-27-17)21-22(16)14-5-3-4-13(8-14)19(23)24/h3-10H,2,11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2519 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.72033	SlogP: 3.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0322115	Sterimol/B1: 2.91343	Sterimol/B2: 3.36801	Sterimol/B3: 3.83166
Sterimol/B4: 8.79282	Sterimol/L: 17.1085

Surface and Volume Properties
Accessible surface: 614.251	Positive charged surface: 367.982	Negative charged surface: 246.27	Volume: 336.5
Hydrophobic surface: 388.135	Hydrophilic surface: 226.116

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

MMs01338772
ENAMINE-ZINC03264522