MMsINC Database Search


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MMsINC code: MMs01391813

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccc(OC(F)F)cc1)C

InChI:

InChI=1/C16H14F3NO2/c1-10(11-2-6-13(17)7-3-11)20-15(21)12-4-8-14(9-5-12)22-16(18)19/h2-10,16H,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5772 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.05535	SlogP: 4.4335	Reactive groups: 0

Topological Properties
Globularity: 0.0561014	Sterimol/B1: 2.28189	Sterimol/B2: 2.57448	Sterimol/B3: 4.66753
Sterimol/B4: 6.51852	Sterimol/L: 15.7007

Surface and Volume Properties
Accessible surface: 530.914	Positive charged surface: 256.887	Negative charged surface: 274.028	Volume: 269.375
Hydrophobic surface: 389.411	Hydrophilic surface: 141.503

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.