MMsINC Database Search


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MMsINC code: MMs02100727

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(N2C(=O)C(CC2=O)c2c3cc(OC)ccc3[nH]c2)ccc1

InChI:

InChI=1/C20H15F3N2O3/c1-28-13-5-6-17-14(8-13)16(10-24-17)15-9-18(26)25(19(15)27)12-4-2-3-11(7-12)20(21,22)23/h2-8,10,15,24H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2915 kcal/mol

Physical Properties
Molecular Weight: 388.345 g/mol	logS: -4.99981	SlogP: 4.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0672554	Sterimol/B1: 2.69469	Sterimol/B2: 2.91628	Sterimol/B3: 4.86048
Sterimol/B4: 6.48938	Sterimol/L: 17.6233

Surface and Volume Properties
Accessible surface: 603.49	Positive charged surface: 291.781	Negative charged surface: 306.174	Volume: 328.875
Hydrophobic surface: 380.401	Hydrophilic surface: 223.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.