MMsINC Database Search


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MMsINC code: MMs00497607

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₂

SMILES:

FC(F)(F)C(O)(c1ccc(cc1O)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H13F3N2O2/c1-9-6-7-10(13(22)8-9)15(23,16(17,18)19)14-20-11-4-2-3-5-12(11)21-14/h2-8,22-23H,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3615 kcal/mol

Physical Properties
Molecular Weight: 322.286 g/mol	logS: -4.37028	SlogP: 4.10652	Reactive groups: 0

Topological Properties
Globularity: 0.0985727	Sterimol/B1: 2.89029	Sterimol/B2: 3.06626	Sterimol/B3: 4.17458
Sterimol/B4: 6.86929	Sterimol/L: 14.8379

Surface and Volume Properties
Accessible surface: 501.733	Positive charged surface: 245.598	Negative charged surface: 256.134	Volume: 269.375
Hydrophobic surface: 339.803	Hydrophilic surface: 161.93

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.