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MMsINC code: MMs01444738

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C19H20N2O8/c1-26-15-7-5-13(9-14(15)21(24)25)19(23)29-11-18(22)20-10-12-4-6-16(27-2)17(8-12)28-3/h4-9H,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.193 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -4.64845	SlogP: 2.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0512841	Sterimol/B1: 2.40457	Sterimol/B2: 3.56422	Sterimol/B3: 5.38088
Sterimol/B4: 5.91432	Sterimol/L: 22.109

Surface and Volume Properties
Accessible surface: 700.637	Positive charged surface: 478.479	Negative charged surface: 222.158	Volume: 356.625
Hydrophobic surface: 508.73	Hydrophilic surface: 191.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.