MMsINC Database Search


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MMsINC code: MMs00501775

Type: Neutral
Formula: C₁₄H₁₆F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(C(C)C)C(OC)=O

InChI:

InChI=1/C14H16F3NO3/c1-8(2)11(13(20)21-3)18-12(19)9-4-6-10(7-5-9)14(15,16)17/h4-8,11H,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3438 kcal/mol

Physical Properties
Molecular Weight: 303.28 g/mol	logS: -3.72648	SlogP: 2.9443	Reactive groups: 0

Topological Properties
Globularity: 0.0777491	Sterimol/B1: 2.25007	Sterimol/B2: 3.35766	Sterimol/B3: 4.82215
Sterimol/B4: 4.97214	Sterimol/L: 15.6038

Surface and Volume Properties
Accessible surface: 513.075	Positive charged surface: 270.167	Negative charged surface: 242.907	Volume: 262.5
Hydrophobic surface: 311.656	Hydrophilic surface: 201.419

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.