MMsINC Database Search


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MMsINC code: MMs00283512

Type: Neutral
Formula: C₁₅H₁₄N₂O₆

SMILES:

Oc1cc([N+](=O)[O-])c(cc1)C(C)(C)c1ccc(O)cc1[N+](=O)[O-]

InChI:

InChI=1/C15H14N2O6/c1-15(2,11-5-3-9(18)7-13(11)16(20)21)12-6-4-10(19)8-14(12)17(22)23/h3-8,18-19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.687 kcal/mol

Physical Properties
Molecular Weight: 318.285 g/mol	logS: -5.07481	SlogP: 3.2401	Reactive groups: 0

Topological Properties
Globularity: 0.2168	Sterimol/B1: 2.37977	Sterimol/B2: 2.39637	Sterimol/B3: 5.88032
Sterimol/B4: 6.78838	Sterimol/L: 12.9558

Surface and Volume Properties
Accessible surface: 476.957	Positive charged surface: 224.022	Negative charged surface: 252.935	Volume: 263
Hydrophobic surface: 238.652	Hydrophilic surface: 238.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.