MMsINC Database Search


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MMsINC code: MMs01237701

Type: Neutral
Formula: C₁₄H₁₃F₆NO₃

SMILES:

FC(F)(F)C1(Oc2cc(ccc2O1)C(C)(C)C)NC(=O)C(F)(F)F

InChI:

InChI=1/C14H13F6NO3/c1-11(2,3)7-4-5-8-9(6-7)24-14(23-8,13(18,19)20)21-10(22)12(15,16)17/h4-6H,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.904 kcal/mol

Physical Properties
Molecular Weight: 357.25 g/mol	logS: -6.10453	SlogP: 4.4897	Reactive groups: 0

Topological Properties
Globularity: 0.156752	Sterimol/B1: 3.50961	Sterimol/B2: 4.47177	Sterimol/B3: 4.91511
Sterimol/B4: 5.1216	Sterimol/L: 12.9014

Surface and Volume Properties
Accessible surface: 511.362	Positive charged surface: 200.018	Negative charged surface: 311.344	Volume: 266.125
Hydrophobic surface: 205.435	Hydrophilic surface: 305.927

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.