MMsINC Database Search


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MMsINC code: MMs03434923

Type: Ionized
Formula: C₁₅H₉F₅NO₃-

SMILES:

Fc1c(NC(=O)C2C3CC(C=C3)C2C(=O)[O-])c(F)c(F)c(F)c1F

InChI:

InChI=1/C15H10F5NO3/c16-8-9(17)11(19)13(12(20)10(8)18)21-14(22)6-4-1-2-5(3-4)7(6)15(23)24/h1-2,4-7H,3H2,(H,21,22)(H,23,24)/p-1/t4-,5+,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3978 kcal/mol

Physical Properties
Molecular Weight: 346.231 g/mol	logS: -3.6628	SlogP: 1.5088	Reactive groups: 0

Topological Properties
Globularity: 0.0879159	Sterimol/B1: 2.95993	Sterimol/B2: 3.57537	Sterimol/B3: 4.65333
Sterimol/B4: 4.97315	Sterimol/L: 14.0548

Surface and Volume Properties
Accessible surface: 471.716	Positive charged surface: 231.143	Negative charged surface: 240.573	Volume: 254.625
Hydrophobic surface: 364.574	Hydrophilic surface: 107.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03434922
PUBCHEM-ZINC05898724