MMsINC Database Search


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MMsINC code: MMs02918794

Type: Neutral
Formula: C₁₃H₁₁F₂NO₂

SMILES:

Fc1cc(NC(=O)c2cc(oc2C)C)ccc1F

InChI:

InChI=1/C13H11F2NO2/c1-7-5-10(8(2)18-7)13(17)16-9-3-4-11(14)12(15)6-9/h3-6H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2707 kcal/mol

Physical Properties
Molecular Weight: 251.232 g/mol	logS: -4.17026	SlogP: 3.42694	Reactive groups: 0

Topological Properties
Globularity: 0.0303505	Sterimol/B1: 2.30738	Sterimol/B2: 2.40994	Sterimol/B3: 2.91163
Sterimol/B4: 6.30309	Sterimol/L: 14.7556

Surface and Volume Properties
Accessible surface: 460.44	Positive charged surface: 231.215	Negative charged surface: 229.225	Volume: 221.625
Hydrophobic surface: 419.925	Hydrophilic surface: 40.515

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.