MMsINC Database Search


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MMsINC code: MMs01904798

Type: Ionized
Formula: C₁₉H₁₃FNO₅-

SMILES:

Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H14FNO5/c1-10(22)15-16(13-4-2-3-5-14(13)20)21(18(24)17(15)23)12-8-6-11(7-9-12)19(25)26/h2-9,16,22H,1H3,(H,25,26)/p-1/b15-10-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9035 kcal/mol

Physical Properties
Molecular Weight: 354.313 g/mol	logS: -4.45075	SlogP: 1.7737	Reactive groups: 1

Topological Properties
Globularity: 0.197707	Sterimol/B1: 2.36292	Sterimol/B2: 4.59962	Sterimol/B3: 6.34461
Sterimol/B4: 6.56505	Sterimol/L: 14.5364

Surface and Volume Properties
Accessible surface: 545.623	Positive charged surface: 235.391	Negative charged surface: 310.232	Volume: 308
Hydrophobic surface: 354.635	Hydrophilic surface: 190.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01904792
IBS-ZINC04888546