MMsINC Database Search


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MMsINC code: MMs03068304

Type: Ionized
Formula: C₁₇H₁₀F₄NO₃-

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H11F4NO3/c18-13-4-2-1-3-10(13)16-12(8-15(23)24)11-7-9(25-17(19,20)21)5-6-14(11)22-16/h1-7,22H,8H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4871 kcal/mol

Physical Properties
Molecular Weight: 352.263 g/mol	logS: -5.84559	SlogP: 3.58487	Reactive groups: 0

Topological Properties
Globularity: 0.034128	Sterimol/B1: 2.17212	Sterimol/B2: 3.62014	Sterimol/B3: 4.90034
Sterimol/B4: 4.95571	Sterimol/L: 16.4103

Surface and Volume Properties
Accessible surface: 519.783	Positive charged surface: 198.831	Negative charged surface: 316.312	Volume: 281.125
Hydrophobic surface: 312.926	Hydrophilic surface: 206.857

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

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:

MMs03068303
PUBCHEM-ZINC03746211