MMsINC Database Search


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MMsINC code: MMs01489877

Type: Neutral
Formula: C₁₉H₁₉NO₉

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H19NO9/c1-25-11-5-6-12(16(7-11)26-2)15(21)10-29-19(22)13-8-17(27-3)18(28-4)9-14(13)20(23)24/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.797 kcal/mol

Physical Properties
Molecular Weight: 405.359 g/mol	logS: -4.85761	SlogP: 2.6689	Reactive groups: 0

Topological Properties
Globularity: 0.0483117	Sterimol/B1: 3.37751	Sterimol/B2: 3.62694	Sterimol/B3: 4.66038
Sterimol/B4: 7.27602	Sterimol/L: 20.4986

Surface and Volume Properties
Accessible surface: 673.889	Positive charged surface: 478.451	Negative charged surface: 195.437	Volume: 352.5
Hydrophobic surface: 513.929	Hydrophilic surface: 159.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.