MMsINC Database Search


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MMsINC code: MMs01417572

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1cccc(F)c1C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C16H13F2NO3/c1-10(15(20)19-11-6-3-2-4-7-11)22-16(21)14-12(17)8-5-9-13(14)18/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.198 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.68021	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0639945	Sterimol/B1: 2.07085	Sterimol/B2: 3.04999	Sterimol/B3: 3.88513
Sterimol/B4: 6.90256	Sterimol/L: 16.4522

Surface and Volume Properties
Accessible surface: 537.016	Positive charged surface: 270.464	Negative charged surface: 266.552	Volume: 269.25
Hydrophobic surface: 450.15	Hydrophilic surface: 86.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.