MMsINC Database Search


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MMsINC code: MMs02442184

Type: Neutral
Formula: C₁₄H₁₂N₂O₆

SMILES:

OCc1cccc([N+](=O)[O-])c1-c1c(cccc1[N+](=O)[O-])CO

InChI:

InChI=1/C14H12N2O6/c17-7-9-3-1-5-11(15(19)20)13(9)14-10(8-18)4-2-6-12(14)16(21)22/h1-6,17-18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.098 kcal/mol

Physical Properties
Molecular Weight: 304.258 g/mol	logS: -4.93376	SlogP: 2.6874	Reactive groups: 0

Topological Properties
Globularity: 0.537663	Sterimol/B1: 3.95706	Sterimol/B2: 4.33075	Sterimol/B3: 4.47399
Sterimol/B4: 5.00109	Sterimol/L: 12.0431

Surface and Volume Properties
Accessible surface: 464.497	Positive charged surface: 227.366	Negative charged surface: 237.132	Volume: 252.75
Hydrophobic surface: 237.029	Hydrophilic surface: 227.468

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.