MMsINC Database Search


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MMsINC code: MMs01426070

Type: Neutral
Formula: C₁₇H₁₇F₂NO₃

SMILES:

FC(F)Oc1ccc(cc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C17H17F2NO3/c1-11(14-5-3-4-6-15(14)22-2)20-16(21)12-7-9-13(10-8-12)23-17(18)19/h3-11,17H,1-2H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6268 kcal/mol

Physical Properties
Molecular Weight: 321.323 g/mol	logS: -3.81075	SlogP: 4.303	Reactive groups: 0

Topological Properties
Globularity: 0.0528685	Sterimol/B1: 2.20245	Sterimol/B2: 3.14655	Sterimol/B3: 5.36426
Sterimol/B4: 6.56864	Sterimol/L: 16.7623

Surface and Volume Properties
Accessible surface: 554.051	Positive charged surface: 319.637	Negative charged surface: 234.414	Volume: 291.25
Hydrophobic surface: 414.079	Hydrophilic surface: 139.972

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.