MMsINC Database Search


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MMsINC code: MMs01361906

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O(c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.749 kcal/mol

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

Topological Properties
Globularity: 0.0499457	Sterimol/B1: 3.08679	Sterimol/B2: 4.13263	Sterimol/B3: 4.19022
Sterimol/B4: 8.31288	Sterimol/L: 16.5158

Surface and Volume Properties
Accessible surface: 624.397	Positive charged surface: 345.365	Negative charged surface: 279.032	Volume: 331.125
Hydrophobic surface: 507.874	Hydrophilic surface: 116.523

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.