MMsINC Database Search


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MMsINC code: MMs02937956

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H16N2O5/c1-26-19-8-3-2-7-18(19)21-20(23)14-5-4-6-17(13-14)27-16-11-9-15(10-12-16)22(24)25/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.308 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -5.97819	SlogP: 4.648	Reactive groups: 0

Topological Properties
Globularity: 0.0922352	Sterimol/B1: 2.42699	Sterimol/B2: 4.99272	Sterimol/B3: 5.25932
Sterimol/B4: 6.12162	Sterimol/L: 17.5945

Surface and Volume Properties
Accessible surface: 625.897	Positive charged surface: 336.493	Negative charged surface: 289.404	Volume: 328.625
Hydrophobic surface: 506.089	Hydrophilic surface: 119.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.