MMsINC Database Search


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MMsINC code: MMs02230211

Type: Neutral
Formula: C₈H₇FINO

SMILES:

Ic1cc(NC(=O)C)cc(F)c1

InChI:

InChI=1/C8H7FINO/c1-5(12)11-8-3-6(9)2-7(10)4-8/h2-4H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6141 kcal/mol

Physical Properties
Molecular Weight: 279.052 g/mol	logS: -2.88083	SlogP: 2.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0265941	Sterimol/B1: 2.52433	Sterimol/B2: 2.59439	Sterimol/B3: 4.29629
Sterimol/B4: 4.70921	Sterimol/L: 11.8754

Surface and Volume Properties
Accessible surface: 378.877	Positive charged surface: 153.404	Negative charged surface: 225.473	Volume: 173.75
Hydrophobic surface: 327.866	Hydrophilic surface: 51.011

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.