MMsINC Database Search


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MMsINC code: MMs01565363

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])=O

InChI:

InChI=1/C18H16N2O8/c1-25-12-3-4-13(14(9-12)20(23)24)19-17(21)10-28-18(22)11-2-5-15-16(8-11)27-7-6-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.636 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.85325	SlogP: 2.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0112855	Sterimol/B1: 1.9785	Sterimol/B2: 2.78059	Sterimol/B3: 3.23654
Sterimol/B4: 8.06756	Sterimol/L: 20.2555

Surface and Volume Properties
Accessible surface: 636.469	Positive charged surface: 400.829	Negative charged surface: 235.64	Volume: 327.75
Hydrophobic surface: 457.371	Hydrophilic surface: 179.098

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.