MMsINC Database Search


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MMsINC code: MMs01840433

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C19H20N2O6/c1-25-16-5-4-13(8-15(16)21(23)24)19(22)20-7-6-12-9-17(26-2)18(27-3)10-14(12)11-20/h4-5,8-10H,6-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.99 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -4.31816	SlogP: 3.08547	Reactive groups: 0

Topological Properties
Globularity: 0.109454	Sterimol/B1: 3.71613	Sterimol/B2: 4.28518	Sterimol/B3: 5.03392
Sterimol/B4: 7.52173	Sterimol/L: 16.3714

Surface and Volume Properties
Accessible surface: 621.994	Positive charged surface: 435.483	Negative charged surface: 186.511	Volume: 334.625
Hydrophobic surface: 488.642	Hydrophilic surface: 133.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.