MMsINC Database Search


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MMsINC code: MMs01526280

Type: Neutral
Formula: C₂₀H₁₆N₂O₆

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O)cccc2

InChI:

InChI=1/C20H16N2O6/c1-27-18-10-14-6-3-2-5-13(14)9-17(18)20(24)28-12-19(23)21-15-7-4-8-16(11-15)22(25)26/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.422 kcal/mol

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -6.48153	SlogP: 3.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0132639	Sterimol/B1: 2.56257	Sterimol/B2: 2.88467	Sterimol/B3: 3.38513
Sterimol/B4: 9.41738	Sterimol/L: 19.5505

Surface and Volume Properties
Accessible surface: 647.302	Positive charged surface: 352.988	Negative charged surface: 283.242	Volume: 336.25
Hydrophobic surface: 483.982	Hydrophilic surface: 163.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.