MMsINC Database Search


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MMsINC code: MMs02948948

Type: Neutral
Formula: C₁₂H₁₁F₇N₂O

SMILES:

Fc1ccc(cc1)CNC(=O)NC(C(F)(F)F)(C(F)(F)F)C

InChI:

InChI=1/C12H11F7N2O/c1-10(11(14,15)16,12(17,18)19)21-9(22)20-6-7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8244 kcal/mol

Physical Properties
Molecular Weight: 332.219 g/mol	logS: -4.1604	SlogP: 4.6144	Reactive groups: 1

Topological Properties
Globularity: 0.0898708	Sterimol/B1: 2.46763	Sterimol/B2: 2.59839	Sterimol/B3: 4.53104
Sterimol/B4: 5.04646	Sterimol/L: 14.9926

Surface and Volume Properties
Accessible surface: 486.287	Positive charged surface: 199.672	Negative charged surface: 286.615	Volume: 242.625
Hydrophobic surface: 258.706	Hydrophilic surface: 227.581

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