MMsINC Database Search


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MMsINC code: MMs00297905

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16N2O4/c23-20(21-17-8-10-18(11-9-17)22(24)25)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.531 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.6483	SlogP: 4.2793	Reactive groups: 0

Topological Properties
Globularity: 0.00595913	Sterimol/B1: 2.57477	Sterimol/B2: 2.71971	Sterimol/B3: 3.55318
Sterimol/B4: 4.52809	Sterimol/L: 22.1278

Surface and Volume Properties
Accessible surface: 622.042	Positive charged surface: 288.897	Negative charged surface: 322.074	Volume: 323.625
Hydrophobic surface: 485.347	Hydrophilic surface: 136.695

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.