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MMsINC code: MMs01435980

Type: Neutral
Formula: C₂₀H₂₀N₂O₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)CNC(=O)c2ccccc2OCC)COC1

InChI:

InChI=1/C20H20N2O8/c1-2-28-17-6-4-3-5-16(17)20(24)21-9-18(23)29-11-14-8-15(22(25)26)7-13-10-27-12-30-19(13)14/h3-8H,2,9-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.717 kcal/mol

Physical Properties
Molecular Weight: 416.386 g/mol	logS: -4.89582	SlogP: 2.866	Reactive groups: 1

Topological Properties
Globularity: 0.0063895	Sterimol/B1: 2.5425	Sterimol/B2: 2.68257	Sterimol/B3: 3.16453
Sterimol/B4: 8.6725	Sterimol/L: 19.6551

Surface and Volume Properties
Accessible surface: 701.112	Positive charged surface: 434.774	Negative charged surface: 266.337	Volume: 364.25
Hydrophobic surface: 456.62	Hydrophilic surface: 244.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.