MMsINC Database Search


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MMsINC code: MMs00497698

Type: Neutral
Formula: C₁₆H₁₃FN₂O₅

SMILES:

Fc1ccccc1C(=O)NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13FN2O5/c17-13-7-2-1-6-12(13)16(22)18-14(9-15(20)21)10-4-3-5-11(8-10)19(23)24/h1-8,14H,9H2,(H,18,22)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1711 kcal/mol

Physical Properties
Molecular Weight: 332.287 g/mol	logS: -4.26188	SlogP: 2.7752	Reactive groups: 0

Topological Properties
Globularity: 0.148188	Sterimol/B1: 3.28492	Sterimol/B2: 3.8405	Sterimol/B3: 4.99872
Sterimol/B4: 7.03437	Sterimol/L: 15.3448

Surface and Volume Properties
Accessible surface: 544.008	Positive charged surface: 250.159	Negative charged surface: 293.849	Volume: 283.625
Hydrophobic surface: 350.404	Hydrophilic surface: 193.604

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00497699
CHEMBLOCK-ZINC00100081