MMsINC Database Search


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MMsINC code: MMs01277308

Type: Neutral
Formula: C₁₃H₁₂F₆N₂O₂

SMILES:

FC(F)(F)c1cc(cc(NC(=O)CCNC(=O)C)c1)C(F)(F)F

InChI:

InChI=1/C13H12F6N2O2/c1-7(22)20-3-2-11(23)21-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-6H,2-3H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3732 kcal/mol

Physical Properties
Molecular Weight: 342.239 g/mol	logS: -3.76192	SlogP: 3.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0258021	Sterimol/B1: 2.60382	Sterimol/B2: 3.14837	Sterimol/B3: 4.48553
Sterimol/B4: 5.08848	Sterimol/L: 16.6125

Surface and Volume Properties
Accessible surface: 529.006	Positive charged surface: 221.331	Negative charged surface: 307.675	Volume: 259.75
Hydrophobic surface: 227.14	Hydrophilic surface: 301.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.