MMsINC Database Search


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MMsINC code: MMs03006336

Type: Neutral
Formula: C₁₃H₁₂F₇NO

SMILES:

Fc1cc(NC(=O)C(CC)(C(F)(F)F)C(F)(F)F)c(cc1)C

InChI:

InChI=1/C13H12F7NO/c1-3-11(12(15,16)17,13(18,19)20)10(22)21-9-6-8(14)5-4-7(9)2/h4-6H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9898 kcal/mol

Physical Properties
Molecular Weight: 331.231 g/mol	logS: -4.68187	SlogP: 5.43342	Reactive groups: 1

Topological Properties
Globularity: 0.145836	Sterimol/B1: 2.15131	Sterimol/B2: 3.41303	Sterimol/B3: 5.54961
Sterimol/B4: 5.59133	Sterimol/L: 12.294

Surface and Volume Properties
Accessible surface: 462.272	Positive charged surface: 183.158	Negative charged surface: 279.114	Volume: 245.875
Hydrophobic surface: 289.564	Hydrophilic surface: 172.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.