MMsINC Database Search


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MMsINC code: MMs01440283

Type: Neutral
Formula: C₁₅H₁₁F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C15H11F2NO3/c16-10-6-7-12(13(17)8-10)15(20)21-9-14(19)18-11-4-2-1-3-5-11/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4939 kcal/mol

Physical Properties
Molecular Weight: 291.253 g/mol	logS: -4.353	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0133609	Sterimol/B1: 2.62839	Sterimol/B2: 2.7191	Sterimol/B3: 3.19754
Sterimol/B4: 5.21388	Sterimol/L: 16.8292

Surface and Volume Properties
Accessible surface: 509.429	Positive charged surface: 268.638	Negative charged surface: 240.791	Volume: 251.75
Hydrophobic surface: 427.09	Hydrophilic surface: 82.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.