MMsINC Database Search


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MMsINC code: MMs01525766

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C)c1ccccc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C16H14N2O6/c1-23-14-8-3-2-7-13(14)16(20)24-10-15(19)17-11-5-4-6-12(9-11)18(21)22/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.323 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.60365	SlogP: 2.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0147736	Sterimol/B1: 2.56407	Sterimol/B2: 2.73688	Sterimol/B3: 3.22237
Sterimol/B4: 7.05367	Sterimol/L: 18.424

Surface and Volume Properties
Accessible surface: 577.098	Positive charged surface: 326.069	Negative charged surface: 251.029	Volume: 288.125
Hydrophobic surface: 413.494	Hydrophilic surface: 163.604

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.