MMsINC Database Search


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MMsINC code: MMs03071765

Type: Ionized
Formula: C₁₇H₈F₄NO₂-

SMILES:

Fc1cc2c(nc(cc2C(=O)[O-])-c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C17H9F4NO2/c18-11-4-5-14-12(7-11)13(16(23)24)8-15(22-14)9-2-1-3-10(6-9)17(19,20)21/h1-8H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4304 kcal/mol

Physical Properties
Molecular Weight: 334.248 g/mol	logS: -5.94998	SlogP: 3.7347	Reactive groups: 0

Topological Properties
Globularity: 0.043384	Sterimol/B1: 2.097	Sterimol/B2: 4.03009	Sterimol/B3: 4.45956
Sterimol/B4: 6.35752	Sterimol/L: 14.6636

Surface and Volume Properties
Accessible surface: 508.393	Positive charged surface: 175.335	Negative charged surface: 324.284	Volume: 267
Hydrophobic surface: 307.075	Hydrophilic surface: 201.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071764
PUBCHEM-ZINC03757220