MMsINC Database Search


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MMsINC code: MMs03778038

Type: Ionized
Formula: C₁₇H₁₃FNO₅-

SMILES:

Fc1ccc(cc1)C(OC(=O)CNC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H14FNO5/c18-13-8-6-11(7-9-13)15(17(22)23)24-14(20)10-19-16(21)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,19,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9892 kcal/mol

Physical Properties
Molecular Weight: 330.291 g/mol	logS: -4.25835	SlogP: 0.6854	Reactive groups: 1

Topological Properties
Globularity: 0.0458966	Sterimol/B1: 3.03829	Sterimol/B2: 3.34842	Sterimol/B3: 4.69864
Sterimol/B4: 5.04399	Sterimol/L: 18.4052

Surface and Volume Properties
Accessible surface: 577.186	Positive charged surface: 276.371	Negative charged surface: 300.815	Volume: 292.375
Hydrophobic surface: 419.697	Hydrophilic surface: 157.489

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

MMs03778037
PUBCHEM-ZINC06514624