MMsINC Database Search


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MMsINC code: MMs01319506

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C17H15F2NO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-7-6-12(18)8-14(13)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5068 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -4.98739	SlogP: 3.37714	Reactive groups: 0

Topological Properties
Globularity: 0.0143457	Sterimol/B1: 2.16543	Sterimol/B2: 3.31848	Sterimol/B3: 3.92837
Sterimol/B4: 4.89949	Sterimol/L: 18.0206

Surface and Volume Properties
Accessible surface: 555.882	Positive charged surface: 301.069	Negative charged surface: 254.812	Volume: 285.625
Hydrophobic surface: 482.444	Hydrophilic surface: 73.438

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.