MMsINC Database Search


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MMsINC code: MMs00663835

Type: Neutral
Formula: C₁₈H₁₈N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C18H18N2O8/c1-25-14-6-5-10(7-13(14)20(23)24)17(21)19-12-9-16(27-3)15(26-2)8-11(12)18(22)28-4/h5-9H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.548 kcal/mol

Physical Properties
Molecular Weight: 390.348 g/mol	logS: -4.67797	SlogP: 2.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0257231	Sterimol/B1: 2.52085	Sterimol/B2: 3.87642	Sterimol/B3: 5.40076
Sterimol/B4: 7.89068	Sterimol/L: 18.1586

Surface and Volume Properties
Accessible surface: 636.782	Positive charged surface: 459.005	Negative charged surface: 177.777	Volume: 336.875
Hydrophobic surface: 485.255	Hydrophilic surface: 151.527

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.