MMsINC Database Search


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MMsINC code: MMs01417749

Type: Neutral
Formula: C₁₅H₁₁F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5811 kcal/mol

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

Topological Properties
Globularity: 0.0506116	Sterimol/B1: 3.20672	Sterimol/B2: 3.41144	Sterimol/B3: 4.17549
Sterimol/B4: 5.05139	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 516.659	Positive charged surface: 260.695	Negative charged surface: 255.964	Volume: 251
Hydrophobic surface: 435.567	Hydrophilic surface: 81.092

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.