MMsINC Database Search


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MMsINC code: MMs00582754

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H14N2O6/c1-22-13-7-10(11(18(20)21)8-14(13)23-2)16-17-15(19)9-5-3-4-6-12(9)24-16/h3-8,16H,1-2H3,(H,17,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.47 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.26985	SlogP: 2.5285	Reactive groups: 0

Topological Properties
Globularity: 0.299212	Sterimol/B1: 2.53786	Sterimol/B2: 4.24041	Sterimol/B3: 5.15843
Sterimol/B4: 8.73456	Sterimol/L: 12.7892

Surface and Volume Properties
Accessible surface: 512.214	Positive charged surface: 320.775	Negative charged surface: 191.439	Volume: 283.625
Hydrophobic surface: 358.914	Hydrophilic surface: 153.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.