MMsINC Database Search


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MMsINC code: MMs00420476

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1C(O)=O

InChI:

InChI=1/C16H14N2O6/c1-2-24-14-6-4-3-5-13(14)17-15(19)12-9-10(18(22)23)7-8-11(12)16(20)21/h3-9H,2H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.74 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.49209	SlogP: 2.944	Reactive groups: 0

Topological Properties
Globularity: 0.197146	Sterimol/B1: 2.02581	Sterimol/B2: 4.11041	Sterimol/B3: 6.06157
Sterimol/B4: 8.46051	Sterimol/L: 13.956

Surface and Volume Properties
Accessible surface: 557.262	Positive charged surface: 303.07	Negative charged surface: 254.192	Volume: 287.25
Hydrophobic surface: 340.958	Hydrophilic surface: 216.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00420477
ASINEX-ZINC04976856