MMsINC Database Search


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MMsINC code: MMs00697837

Type: Neutral
Formula: C₉H₇F₄NO

SMILES:

FC(C(=O)Nc1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H7F4NO/c10-7(9(11,12)13)8(15)14-6-4-2-1-3-5-6/h1-5,7H,(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8083 kcal/mol

Physical Properties
Molecular Weight: 221.153 g/mol	logS: -2.99365	SlogP: 3.3653	Reactive groups: 1

Topological Properties
Globularity: 0.060191	Sterimol/B1: 2.99397	Sterimol/B2: 3.30896	Sterimol/B3: 3.5052
Sterimol/B4: 4.1883	Sterimol/L: 12.627

Surface and Volume Properties
Accessible surface: 376.91	Positive charged surface: 144.457	Negative charged surface: 232.454	Volume: 169.5
Hydrophobic surface: 202.071	Hydrophilic surface: 174.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.