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MMsINC code: MMs01444800

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CC=C)c1C)C)=O

InChI:

InChI=1/C19H20N2O6/c1-5-8-20-12(2)9-15(13(20)3)17(22)11-27-19(23)14-6-7-18(26-4)16(10-14)21(24)25/h5-7,9-10H,1,8,11H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.181 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.16671	SlogP: 3.51384	Reactive groups: 0

Topological Properties
Globularity: 0.0158408	Sterimol/B1: 2.48024	Sterimol/B2: 2.86331	Sterimol/B3: 3.81127
Sterimol/B4: 6.78177	Sterimol/L: 19.3484

Surface and Volume Properties
Accessible surface: 649.328	Positive charged surface: 374.759	Negative charged surface: 274.569	Volume: 345
Hydrophobic surface: 440.745	Hydrophilic surface: 208.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.