MMsINC Database Search


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MMsINC code: MMs02362252

Type: Neutral
Formula: C₉H₇F₄NO

SMILES:

Fc1cc(NC(=O)C(F)(F)F)ccc1C

InChI:

InChI=1/C9H7F4NO/c1-5-2-3-6(4-7(5)10)14-8(15)9(11,12)13/h2-4H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7406 kcal/mol

Physical Properties
Molecular Weight: 221.153 g/mol	logS: -3.12541	SlogP: 3.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0310452	Sterimol/B1: 2.53733	Sterimol/B2: 2.85908	Sterimol/B3: 3.31338
Sterimol/B4: 4.2497	Sterimol/L: 12.0805

Surface and Volume Properties
Accessible surface: 382.78	Positive charged surface: 150.726	Negative charged surface: 232.053	Volume: 168.75
Hydrophobic surface: 226.174	Hydrophilic surface: 156.606

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.