MMsINC Database Search


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MMsINC code: MMs02118010

Type: Neutral
Formula: C₁₄H₈F₅NO

SMILES:

Fc1cc(F)ccc1NC(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H8F5NO/c15-10-4-5-12(11(16)7-10)20-13(21)8-2-1-3-9(6-8)14(17,18)19/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8477 kcal/mol

Physical Properties
Molecular Weight: 301.214 g/mol	logS: -5.00138	SlogP: 4.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0203459	Sterimol/B1: 2.27663	Sterimol/B2: 2.52173	Sterimol/B3: 3.517
Sterimol/B4: 6.00706	Sterimol/L: 15.2532

Surface and Volume Properties
Accessible surface: 465.37	Positive charged surface: 167.171	Negative charged surface: 298.199	Volume: 232
Hydrophobic surface: 329.255	Hydrophilic surface: 136.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.