MMsINC Database Search


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MMsINC code: MMs00497697

Type: Ionized
Formula: C₁₆H₁₂FN₂O₅-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8318 kcal/mol

Physical Properties
Molecular Weight: 331.279 g/mol	logS: -4.52233	SlogP: 1.4405	Reactive groups: 0

Topological Properties
Globularity: 0.167972	Sterimol/B1: 3.39177	Sterimol/B2: 4.30867	Sterimol/B3: 5.13821
Sterimol/B4: 6.76945	Sterimol/L: 14.7759

Surface and Volume Properties
Accessible surface: 535.978	Positive charged surface: 231.956	Negative charged surface: 304.022	Volume: 281.125
Hydrophobic surface: 345.454	Hydrophilic surface: 190.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00497696
CHEMBLOCK-ZINC00100074