MMsINC Database Search


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MMsINC code: MMs01362796

Type: Neutral
Formula: C₁₇H₁₃F₄NO₃

SMILES:

Fc1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1)C(F)(F)F)C)=O

InChI:

InChI=1/C17H13F4NO3/c1-10(25-16(24)11-5-7-13(18)8-6-11)15(23)22-14-4-2-3-12(9-14)17(19,20)21/h2-10H,1H3,(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4419 kcal/mol

Physical Properties
Molecular Weight: 355.287 g/mol	logS: -5.44178	SlogP: 4.34	Reactive groups: 0

Topological Properties
Globularity: 0.0590151	Sterimol/B1: 2.11871	Sterimol/B2: 2.34194	Sterimol/B3: 5.9164
Sterimol/B4: 6.43516	Sterimol/L: 17.9736

Surface and Volume Properties
Accessible surface: 581.606	Positive charged surface: 250.281	Negative charged surface: 331.325	Volume: 293.75
Hydrophobic surface: 390.521	Hydrophilic surface: 191.085

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.