MMsINC Database Search


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MMsINC code: MMs01702050

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccc(NC(=O)C(Oc2cc(ccc2)C)C)cc1

InChI:

InChI=1/C17H16F3NO2/c1-11-4-3-5-15(10-11)23-12(2)16(22)21-14-8-6-13(7-9-14)17(18,19)20/h3-10,12H,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1404 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -5.28937	SlogP: 4.73132	Reactive groups: 0

Topological Properties
Globularity: 0.0423326	Sterimol/B1: 2.41647	Sterimol/B2: 2.74084	Sterimol/B3: 4.35406
Sterimol/B4: 5.92973	Sterimol/L: 17.7212

Surface and Volume Properties
Accessible surface: 563.313	Positive charged surface: 270.164	Negative charged surface: 293.148	Volume: 286.25
Hydrophobic surface: 396.385	Hydrophilic surface: 166.928

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.